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

• ChemBase编号: 752167
• 分子式: C29H34ClN3O3
• 平均质量: 508.05156
• 单一同位素质量: 507.22886964
• SMILES: c1(c(n(c(cc1=O)C)CCc1cc(Cl)ccc1)COC)C(=O)N1CCN(c2c(cc(cc2)C)C)CC1
• Canonical SMILES: COCc1n(CCc2cccc(c2)Cl)c(C)cc(=O)c1C(=O)N1CCN(CC1)c1ccc(cc1C)C
• InChI: InChI=1S/C29H34ClN3O3/c1-20-8-9-25(21(2)16-20)31-12-14-32(15-13-31)29(35)28-26(19-36-4)33(22(3)17-27(28)34)11-10-23-6-5-7-24(30)18-23/h5-9,16-18H,10-15,19H2,1-4H3
• InChIKey: JSPYNBGUDUCHIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.252047
• LogD (pH = 7.4): 5.2668834
• Log P: 5.2670755
• 摩尔折射率: 149.3375 cm^3
• 极化性: 55.16914 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -7.01
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6