2-chloro-N-{[1-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 352418
• 分子式: C21H24ClN3O3
• 平均质量: 401.88656
• 单一同位素质量: 401.15061932
• SMILES: c1(C(=O)N2CC(CNC(=O)c3c(Cl)cccc3)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCCC(C1)CNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C21H24ClN3O3/c1-13-10-17(20(27)24-14(13)2)21(28)25-9-5-6-15(12-25)11-23-19(26)16-7-3-4-8-18(16)22/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: JISPXKCTZMKGFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[1-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 2-chloro-N-{[1-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)piperidin-3-yl]methyl}benzamide
• 别名: 2-chloro-N-({1-[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• 极化性: 41.334408 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.001546
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6803473
• LogD (pH = 7.4): 1.6802531
• Log P: 1.6803495
• 摩尔折射率: 110.8564 cm^3

Provided by Chembridge

• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 0.77
• LOG S: -6.09