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

• ChemBase编号: 563386
• 分子式: C22H28ClN3O3
• 平均质量: 417.92902
• 单一同位素质量: 417.18191945
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(Cl)cccc1)COC)C(=O)N1CCN(CC1)C
• Canonical SMILES: COCc1c(c(=O)cc(n1CCc1ccccc1Cl)C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C22H28ClN3O3/c1-16-14-20(27)21(22(28)25-12-10-24(2)11-13-25)19(15-29-3)26(16)9-8-17-6-4-5-7-18(17)23/h4-7,14H,8-13,15H2,1-3H3
• InChIKey: VWUPSANHVAXHCY-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-methylpiperazine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-3-(4-methylpiperazine-1-carbonyl)pyridin-4-one
• 别名: 1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-3-[(4-methyl-1-piperazinyl)carbonyl]-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4528105
• LogD (pH = 7.4): 2.3129838
• Log P: 2.3491127
• 摩尔折射率: 118.7566 cm^3
• 极化性: 44.286854 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.09
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5