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

• ChemBase编号: 428366
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: c1(C(=O)N2CC(CCC(=O)NC3CC3)CCC2)c(nc2c(c1)CCC2)Cl
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C(=O)c1cc2CCCc2nc1Cl
• InChI: InChI=1S/C20H26ClN3O2/c21-19-16(11-14-4-1-5-17(14)23-19)20(26)24-10-2-3-13(12-24)6-9-18(25)22-15-7-8-15/h11,13,15H,1-10,12H2,(H,22,25)
• InChIKey: LFLUEDJTPRKYRB-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-3-yl)-N-cyclopropylpropanamide
• IUPAC传统名: 3-(1-{2-chloro-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}piperidin-3-yl)-N-cyclopropylpropanamide
• 别名: 3-{1-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-3-piperidinyl}-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 14.57241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4259114
• LogD (pH = 7.4): 2.4259214
• Log P: 2.4259217
• 摩尔折射率: 102.5075 cm^3
• 极化性: 38.89058 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: 1.56
• LOG S: -5.02
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5