6-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 477320
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: N1(c2nc(C#N)ccc2)CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1cccc(n1)C#N)CCc1ccccc1
• InChI: InChI=1S/C20H23N3O/c21-14-18-8-4-9-19(22-18)23-13-5-11-20(15-23,16-24)12-10-17-6-2-1-3-7-17/h1-4,6-9,24H,5,10-13,15-16H2
• InChIKey: DBVJVGBVDGHINC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]pyridine-2-carbonitrile
• 别名: 6-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]pyridine-2-carbonitrile

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): 4.0352273
• LogD (pH = 7.4): 4.035527
• Log P: 4.035531
• 摩尔折射率: 96.0762 cm^3
• 极化性: 36.553814 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: 3.1
• LOG S: -4.46
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 5