1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-3-[4-(pyridin-2-yl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 637490
• 分子式: C26H29ClN4O3
• 平均质量: 480.98646
• 单一同位素质量: 480.19281849
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(Cl)cccc1)COC)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: COCc1c(c(=O)cc(n1CCc1ccccc1Cl)C)C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H29ClN4O3/c1-19-17-23(32)25(22(18-34-2)31(19)12-10-20-7-3-4-8-21(20)27)26(33)30-15-13-29(14-16-30)24-9-5-6-11-28-24/h3-9,11,17H,10,12-16,18H2,1-2H3
• InChIKey: KAHSTJPRZLWPPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7499819
• LogD (pH = 7.4): 3.5750823
• Log P: 3.617018
• 摩尔折射率: 137.4117 cm^3
• 极化性: 50.75543 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -5.16
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6