3-(1-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-yl)-N-phenylpropanamide

• ChemBase编号: 415019
• 分子式: C23H26ClN3O2
• 平均质量: 411.92444
• 单一同位素质量: 411.17135477
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2ccccc2)c(nc2c(c1)CCC2)Cl
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)C(=O)c1cc2CCCc2nc1Cl
• InChI: InChI=1S/C23H26ClN3O2/c24-22-19(15-17-5-4-8-20(17)26-22)23(29)27-13-11-16(12-14-27)9-10-21(28)25-18-6-2-1-3-7-18/h1-3,6-7,15-16H,4-5,8-14H2,(H,25,28)
• InChIKey: XDOZRJCMBSSXHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-yl)-N-phenylpropanamide
• IUPAC传统名: 3-(1-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-4-yl)-N-phenylpropanamide
• 别名: 3-{1-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-4-piperidinyl}-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.203858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8999617
• LogD (pH = 7.4): 3.8999717
• Log P: 3.899972
• 摩尔折射率: 116.9317 cm^3
• 极化性: 43.651882 Å^3
• 极化表面积: 62.3 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: 3.45
• LOG S: -6.71
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5