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

• ChemBase编号: 564921
• 分子式: C20H24ClN3O2
• 平均质量: 373.87646
• 单一同位素质量: 373.1557047
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C20H24ClN3O2/c1-14-12-15(2)22(3)19(25)18(14)20(26)24-10-8-23(9-11-24)13-16-4-6-17(21)7-5-16/h4-7,12H,8-11,13H2,1-3H3
• InChIKey: ZSSUZHJQJQGLSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3504797
• LogD (pH = 7.4): 2.065401
• Log P: 2.089262
• 摩尔折射率: 106.2005 cm^3
• 极化性: 39.97599 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.08
• LOG S: -3.7
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3