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

• ChemBase编号: 626833
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c1(C(=O)N2CCN(Cc3cc(Cl)ccc3)CC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H22ClN3O2/c1-2-17-11-15(12-18(24)21-17)19(25)23-8-6-22(7-9-23)13-14-4-3-5-16(20)10-14/h3-5,10-12H,2,6-9,13H2,1H3,(H,21,24)
• InChIKey: AHSGADITSOIPEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.937927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2219546
• LogD (pH = 7.4): 1.966429
• Log P: 1.9925578
• 摩尔折射率: 101.4707 cm^3
• 极化性: 38.13765 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.25
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4