2-(methylamino)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-4-carboxamide

• ChemBase编号: 327231
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(c1cc(ncc1)NC)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-21-19-14-17(9-10-22-19)20(25)23-11-13-24-12-5-8-18(15-24)16-6-3-2-4-7-16/h2-4,6-7,9-10,14,18H,5,8,11-13,15H2,1H3,(H,21,22)(H,23,25)
• InChIKey: JWMDWEDXVFQUEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[2-(3-phenylpiperidin-1-yl)ethyl]pyridine-4-carboxamide
• 别名: 2-(methylamino)-N-[2-(3-phenylpiperidin-1-yl)ethyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.321916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5074318
• LogD (pH = 7.4): 1.3365959
• Log P: 2.2649128
• 摩尔折射率: 103.1112 cm^3
• 极化性: 38.453102 Å^3
• 极化表面积: 57.26 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: 2.65
• LOG S: -3.93
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6