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

• ChemBase编号: 323282
• 分子式: C28H32ClN3O3
• 平均质量: 494.02498
• 单一同位素质量: 493.21321958
• SMILES: c1(c(n(c(cc1=O)C)CCc1cc(Cl)ccc1)COC)C(=O)N1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: COCc1n(CCc2cccc(c2)Cl)c(C)cc(=O)c1C(=O)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C28H32ClN3O3/c1-20-7-4-5-10-24(20)30-13-15-31(16-14-30)28(34)27-25(19-35-3)32(21(2)17-26(27)33)12-11-22-8-6-9-23(29)18-22/h4-10,17-18H,11-16,19H2,1-3H3
• InChIKey: YTRAQOQERXCGOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]pyridin-4-one
• 别名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-3-{[4-(2-methylphenyl)-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): 4.747945
• LogD (pH = 7.4): 4.753582
• Log P: 4.7536545
• 摩尔折射率: 144.2963 cm^3
• 极化性: 53.40641 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -6.29
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6