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

• ChemBase编号: 766739
• 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)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-21-19-15-18(7-10-22-19)20(25)23-11-14-24-12-8-17(9-13-24)16-5-3-2-4-6-16/h2-7,10,15,17H,8-9,11-14H2,1H3,(H,21,22)(H,23,25)
• InChIKey: RMJQWMGNFAJUPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyridine-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyridine-4-carboxamide
• 别名: 2-(methylamino)-N-[2-(4-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): -0.48055786
• LogD (pH = 7.4): 1.3645458
• Log P: 2.186959
• 摩尔折射率: 103.1882 cm^3
• 极化性: 38.45381 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: 2.25
• LOG S: -3.59
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6