N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 420036
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C(=O)(NCc1cc2c(nc1)CCC2)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCc1cnc2c(c1)CCC2
• InChI: InChI=1S/C21H26N2O2/c1-21(2,25)10-9-15-5-3-7-18(11-15)20(24)23-14-16-12-17-6-4-8-19(17)22-13-16/h3,5,7,11-13,25H,4,6,8-10,14H2,1-2H3,(H,23,24)
• InChIKey: SGNBDYYHZAQJMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.83789
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7174938
• LogD (pH = 7.4): 3.090964
• Log P: 3.0989962
• 摩尔折射率: 100.1751 cm^3
• 极化性: 38.083447 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -2.87
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6