N-(3-chloro-2-methylphenyl)-3-oxo-3-[2-(pyridin-3-yl)piperidin-1-yl]propanamide

• ChemBase编号: 753087
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: N1(C(=O)CC(=O)Nc2c(c(Cl)ccc2)C)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1C)Cl)CC(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C20H22ClN3O2/c1-14-16(21)7-4-8-17(14)23-19(25)12-20(26)24-11-3-2-9-18(24)15-6-5-10-22-13-15/h4-8,10,13,18H,2-3,9,11-12H2,1H3,(H,23,25)
• InChIKey: GVAXSXUBZOALHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2-methylphenyl)-3-oxo-3-[2-(pyridin-3-yl)piperidin-1-yl]propanamide
• IUPAC传统名: N-(3-chloro-2-methylphenyl)-3-oxo-3-[2-(pyridin-3-yl)piperidin-1-yl]propanamide
• 别名: N-(3-chloro-2-methylphenyl)-3-oxo-3-(2-pyridin-3-ylpiperidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.057744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2093973
• LogD (pH = 7.4): 3.27704
• Log P: 3.2779942
• 摩尔折射率: 102.9946 cm^3
• 极化性: 39.06836 Å^3
• 极化表面积: 62.3 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: 2.44
• LOG S: -2.69
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4