3-Piperidinecarbonitrile,3-hydroxy-1-(phenylmethyl)- (150018-99-8)

The 1-Benzyl-3-hydroxypiperidine-3-carbonitrile, with CAS registry number 150018-99-8, has the systematic name of 3-piperidinecarbonitrile, 3-hydroxy-1-(phenylmethyl)-. Besides this, it is also called 1-Benzyl-3-hydroxypiperidine-3-carbonitrile.

Physical properties about this chemical are: (1)ACD/LogP: 1.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.42; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 3.33; (7)ACD/KOC (pH 5.5): 21.68; (8)ACD/KOC (pH 7.4): 81.56; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 47.26 Å²; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 62.49 cm³; (15)Molar Volume: 184.6 cm³; (16)Polarizability: 24.77×10^-24cm³; (17)Surface Tension: 55.3 dyne/cm; (18)Enthalpy of Vaporization: 65.79 kJ/mol; (19)Vapour Pressure: 2.53E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc(cc1)CN2CCCC(C2)(C#N)O
(2)InChI: InChI=1/C13H16N2O/c14-10-13(16)7-4-8-15(11-13)9-12-5-2-1-3-6-12/h1-3,5-6,16H,4,7-9,11H2
(3)InChIKey: ZGGPVFSWIRIZNF-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C13H16N2O/c14-10-13(16)7-4-8-15(11-13)9-12-5-2-1-3-6-12/h1-3,5-6,16H,4,7-9,11H2
(5)Std. InChIKey: ZGGPVFSWIRIZNF-UHFFFAOYSA-N