2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 734913
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: N1(c2c(C#N)cccn2)CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: N#Cc1cccnc1N1CCCC(C1)(CO)CCCc1ccccc1
• InChI: InChI=1S/C21H25N3O/c22-15-19-10-5-13-23-20(19)24-14-6-12-21(16-24,17-25)11-4-9-18-7-2-1-3-8-18/h1-3,5,7-8,10,13,25H,4,6,9,11-12,14,16-17H2
• InChIKey: KYKLPLQEWFBGHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]pyridine-3-carbonitrile
• 别名: 2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.070502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0933323
• LogD (pH = 7.4): 4.094238
• Log P: 4.0942497
• 摩尔折射率: 101.0492 cm^3
• 极化性: 38.393845 Å^3
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.08
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 6