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

• ChemBase编号: 650723
• 分子式: C29H34ClN3O4
• 平均质量: 524.05096
• 单一同位素质量: 523.22378426
• SMILES: c1(c(n(c(cc1=O)C)CCc1cc(Cl)ccc1)COC)C(=O)N1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: COCc1n(CCc2cccc(c2)Cl)c(C)cc(=O)c1C(=O)N1CCN(CC1)c1ccccc1OCC
• InChI: InChI=1S/C29H34ClN3O4/c1-4-37-27-11-6-5-10-24(27)31-14-16-32(17-15-31)29(35)28-25(20-36-3)33(21(2)18-26(28)34)13-12-22-8-7-9-23(30)19-22/h5-11,18-19H,4,12-17,20H2,1-3H3
• InChIKey: ISELIPYLLWAUAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.439151
• LogD (pH = 7.4): 4.439367
• Log P: 4.4393697
• 摩尔折射率: 150.4669 cm^3
• 极化性: 56.008568 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -6.24
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6