2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 768636
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(c(nc2c(c1)CCC2)c1cc(C(N2CCCC2)C)ccc1)C(=O)N
• Canonical SMILES: CC(c1cccc(c1)c1nc2CCCc2cc1C(=O)N)N1CCCC1
• InChI: InChI=1S/C21H25N3O/c1-14(24-10-2-3-11-24)15-6-4-8-17(12-15)20-18(21(22)25)13-16-7-5-9-19(16)23-20/h4,6,8,12-14H,2-3,5,7,9-11H2,1H3,(H2,22,25)
• InChIKey: WDFVBFKJKYHCOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.487326
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1219863
• LogD (pH = 7.4): 1.1539242
• Log P: 3.28466
• 摩尔折射率: 100.7036 cm^3
• 极化性: 39.736702 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.16
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4