1-(3-chlorophenyl)-4-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-5-methylpiperazin-2-one

• ChemBase编号: 668407
• 分子式: C19H20ClN3O3
• 平均质量: 373.8334
• 单一同位素质量: 373.1193192
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2cc(Cl)ccc2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C19H20ClN3O3/c1-11-7-12(2)21-18(25)17(11)19(26)22-10-16(24)23(9-13(22)3)15-6-4-5-14(20)8-15/h4-8,13H,9-10H2,1-3H3,(H,21,25)
• InChIKey: ABKZGADGRXILJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-5-methylpiperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-5-methylpiperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.033483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3153931
• LogD (pH = 7.4): 1.315305
• Log P: 1.3153945
• 摩尔折射率: 100.5687 cm^3
• 极化性: 37.848743 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.37
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2