2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]pyridine-4-carbonitrile

• ChemBase编号: 391991
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: N1(c2nccc(C#N)c2)CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccc(c1)C#N)CCc1ccccc1
• InChI: InChI=1S/C20H23N3O/c21-14-18-8-11-22-19(13-18)23-12-4-9-20(15-23,16-24)10-7-17-5-2-1-3-6-17/h1-3,5-6,8,11,13,24H,4,7,9-10,12,15-16H2
• InChIKey: OYGQLQXDBSMPSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]pyridine-4-carbonitrile
• 别名: 2-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.069963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.64949
• LogD (pH = 7.4): 3.6496785
• Log P: 3.6496809
• 摩尔折射率: 96.4482 cm^3
• 极化性: 36.547646 Å^3
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.36
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 5