2-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 762329
• 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)c1ccc(C(N2CCCC2)C)cc1)C(=O)N
• Canonical SMILES: CC(c1ccc(cc1)c1nc2CCCc2cc1C(=O)N)N1CCCC1
• InChI: InChI=1S/C21H25N3O/c1-14(24-11-2-3-12-24)15-7-9-16(10-8-15)20-18(21(22)25)13-17-5-4-6-19(17)23-20/h7-10,13-14H,2-6,11-12H2,1H3,(H2,22,25)
• InChIKey: PZJYFYHNBMFYGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[4-(1-pyrrolidin-1-ylethyl)phenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.16737321
• LogD (pH = 7.4): 0.9244151
• Log P: 3.28466
• 摩尔折射率: 100.7036 cm^3
• 极化性: 39.736412 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
• Acid pKa: 14.490204
• 质子受体: 3

Provided by Chembridge

• 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
• 质子受体: 3