N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 634978
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(CNC(=O)CCc2ccncc2)c2cnccc2)CCCCC1
• Canonical SMILES: O=C(NCC(c1cccnc1)N1CCCCC1)CCc1ccncc1
• InChI: InChI=1S/C20H26N4O/c25-20(7-6-17-8-11-21-12-9-17)23-16-19(18-5-4-10-22-15-18)24-13-2-1-3-14-24/h4-5,8-12,15,19H,1-3,6-7,13-14,16H2,(H,23,25)
• InChIKey: HJOKWMMGHFWWDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-3-(pyridin-4-yl)propanamide
• 别名: N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.444362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7061552
• LogD (pH = 7.4): 1.1401901
• Log P: 1.6902022
• 摩尔折射率: 98.8156 cm^3
• 极化性: 38.54606 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.02
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7