2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 641535
• 分子式: C19H19Cl2N3O2
• 平均质量: 392.27906
• 单一同位素质量: 391.08543222
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C19H19Cl2N3O2/c20-14-5-4-12(9-15(14)21)17-10-24(6-7-26-17)19-13(18(22)25)8-11-2-1-3-16(11)23-19/h4-5,8-9,17H,1-3,6-7,10H2,(H2,22,25)
• InChIKey: TWRQLCNKMLCCRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.05111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.38739
• LogD (pH = 7.4): 3.9487772
• Log P: 3.9641457
• 摩尔折射率: 103.1459 cm^3
• 极化性: 38.788345 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.12
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 3