5-chloro-4,6-dimethyl-3-(3-methylpiperazine-1-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 491601
• 分子式: C13H18ClN3O2
• 平均质量: 283.75392
• 单一同位素质量: 283.10875451
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1CC(NCC1)C
• Canonical SMILES: CC1NCCN(C1)C(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C13H18ClN3O2/c1-7-6-17(5-4-15-7)13(19)10-8(2)11(14)9(3)16-12(10)18/h7,15H,4-6H2,1-3H3,(H,16,18)
• InChIKey: RCFYKICJVLDVGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4,6-dimethyl-3-(3-methylpiperazine-1-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-4,6-dimethyl-3-(3-methylpiperazine-1-carbonyl)-1H-pyridin-2-one
• 别名: 5-chloro-4,6-dimethyl-3-[(3-methylpiperazin-1-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.679395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.270399
• LogD (pH = 7.4): -0.5466922
• Log P: -0.027345419
• 摩尔折射率: 75.7267 cm^3
• 极化性: 28.555532 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.49
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 1