N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2-(morpholin-4-yl)benzamide

• ChemBase编号: 720264
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c(N2CCOCC2)cccc1)C(=O)NCc1cc2c(nc1)CCC2
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)NCc1cnc2c(c1)CCC2
• InChI: InChI=1S/C20H23N3O2/c24-20(22-14-15-12-16-4-3-6-18(16)21-13-15)17-5-1-2-7-19(17)23-8-10-25-11-9-23/h1-2,5,7,12-13H,3-4,6,8-11,14H2,(H,22,24)
• InChIKey: UQXNNJXRONNLJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2-(morpholin-4-yl)benzamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2-(morpholin-4-yl)benzamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-2-morpholin-4-ylbenzamide

理论计算性质

JChem

• 极化性: 36.803883 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.236441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9440053
• LogD (pH = 7.4): 2.3174758
• Log P: 2.3255079
• 摩尔折射率: 98.4493 cm^3

Provided by Chembridge

• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.38