5-chloro-4,6-dimethyl-3-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 702111
• 分子式: C18H19ClN2O3S
• 平均质量: 378.87306
• 单一同位素质量: 378.08049116
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C18H19ClN2O3S/c1-10-14(17(23)20-11(2)15(10)19)18(24)21-7-3-5-12(9-21)16(22)13-6-4-8-25-13/h4,6,8,12H,3,5,7,9H2,1-2H3,(H,20,23)
• InChIKey: DKJZPOBJMOZGMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4,6-dimethyl-3-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-4,6-dimethyl-3-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-chloro-4,6-dimethyl-3-{[3-(2-thienylcarbonyl)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.672007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.094657
• LogD (pH = 7.4): 2.0926328
• Log P: 2.0946834
• 摩尔折射率: 99.4874 cm^3
• 极化性: 37.221626 Å^3
• 极化表面积: 66.48 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: 1.41
• LOG S: -3.17
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 3