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

• ChemBase编号: 604034
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C20H23ClN2O3/c1-12-5-4-6-16(11-12)26-15-7-9-23(10-8-15)20(25)17-13(2)18(21)14(3)22-19(17)24/h4-6,11,15H,7-10H2,1-3H3,(H,22,24)
• InChIKey: JQCOHZMJXWWDHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.672013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.364151
• LogD (pH = 7.4): 2.3621268
• Log P: 2.3641775
• 摩尔折射率: 103.5779 cm^3
• 极化性: 39.037476 Å^3
• 极化表面积: 58.64 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: 2.55
• LOG S: -4.11
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3