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

• ChemBase编号: 344646
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(N2CCC(CC2)(CCc2ccccc2)CO)cc(C(=O)N)ccn1
• Canonical SMILES: OCC1(CCN(CC1)c1nccc(c1)C(=O)N)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c21-19(25)17-7-11-22-18(14-17)23-12-9-20(15-24,10-13-23)8-6-16-4-2-1-3-5-16/h1-5,7,11,14,24H,6,8-10,12-13,15H2,(H2,21,25)
• InChIKey: ZVBXLOWMRPGNRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.832506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4209285
• LogD (pH = 7.4): 2.4873958
• Log P: 2.4883175
• 摩尔折射率: 99.959 cm^3
• 极化性: 37.542336 Å^3
• 极化表面积: 79.45 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: 2
• Log P: 2.37
• LOG S: -3.7
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 6