1-Piperidinecarboxylicacid, 4-[[2-(hydroxymethyl)phenyl]amino]-, 1,1-dimethylethyl ester (162045-29-6)

The 1-Boc-4-(2-hydroxymethylphenylamino)piperidine, with the CAS registry number 162045-29-6, has the systematic name of tert-butyl 4-{[2-(hydroxymethyl)phenyl]amino}piperidine-1-carboxylate. And the molecular formula of the chemical is C₁₇H₂₆N₂O₃.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 7; (6)ACD/BCF (pH 7.4): 8; (7)ACD/KOC (pH 5.5): 141; (8)ACD/KOC (pH 7.4): 160; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 61.8 Å²; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 87.118 cm³; (15)Molar Volume: 263.454 cm³; (16)Polarizability: 34.536×10^-24cm³; (17)Surface Tension: 51.119 dyne/cm; (18)Density: 1.163 g/cm³; (19)Flash Point: 235.869 °C; (20)Enthalpy of Vaporization: 76.72 kJ/mol; (21)Boiling Point: 466.398 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N2CCC(Nc1ccccc1CO)CC2
(2)InChI: InChI=1/C17H26N2O3/c1-17(2,3)22-16(21)19-10-8-14(9-11-19)18-15-7-5-4-6-13(15)12-20/h4-7,14,18,20H,8-12H2,1-3H3
(3)InChIKey: InChI=1/C17H26N2O3/c1-17(2,3)22-16(21)19-10-8-14(9-11-19)18-15-7-5-4-6-13(15)12-20/h4-7,14,18,20H,8-12H2,1-3H3