3-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}-2,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 762238
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)c1c(=O)cc([nH]c1C)C
• InChI: InChI=1S/C19H22ClN3O2/c1-13-11-17(24)18(14(2)21-13)19(25)23-9-7-22(8-10-23)12-15-3-5-16(20)6-4-15/h3-6,11H,7-10,12H2,1-2H3,(H,21,24)
• InChIKey: FUFOVEDKXNOIFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}-2,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}-2,6-dimethyl-1H-pyridin-4-one
• 别名: 3-{[4-(4-chlorobenzyl)-1-piperazinyl]carbonyl}-2,6-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.782873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.803602
• LogD (pH = 7.4): 2.0763032
• Log P: 2.081187
• 摩尔折射率: 102.412 cm^3
• 极化性: 38.137047 Å^3
• 极化表面积: 52.65 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: 1.32
• LOG S: -2.95
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3