6-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 366499
• 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)CCC(CC1)(CCc1ccccc1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1cccc(n1)C#N)CCc1ccccc1
• InChI: InChI=1S/C20H23N3O/c21-15-18-7-4-8-19(22-18)23-13-11-20(16-24,12-14-23)10-9-17-5-2-1-3-6-17/h1-8,24H,9-14,16H2
• InChIKey: AFWXEXNESLVULK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]pyridine-2-carbonitrile
• 别名: 6-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.1051655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8793154
• LogD (pH = 7.4): 3.8796198
• Log P: 3.879624
• 摩尔折射率: 96.2302 cm^3
• 极化性: 36.553837 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: 3.09
• LOG S: -4.45
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 5