1-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-2-propyl-1,4-dihydropyridin-4-one

• ChemBase编号: 491829
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: c1(c(n(c(cc1=O)C)Cc1cc2c(OCO2)cc1)CCC)C(=O)N1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: CCCc1c(c(=O)cc(n1Cc1ccc2c(c1)OCO2)C)C(=O)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C29H33N3O4/c1-4-7-24-28(29(34)31-14-12-30(13-15-31)23-9-6-5-8-20(23)2)25(33)16-21(3)32(24)18-22-10-11-26-27(17-22)36-19-35-26/h5-6,8-11,16-17H,4,7,12-15,18-19H2,1-3H3
• InChIKey: ROLXHYDYKDADLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-2-propyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-2-propylpyridin-4-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-6-methyl-3-{[4-(2-methylphenyl)-1-piperazinyl]carbonyl}-2-propyl-4(1H)-pyridinone

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 4.8493466
• LogD (pH = 7.4): 4.8549843
• Log P: 4.8550563
• 摩尔折射率: 143.3335 cm^3
• 极化性: 53.38822 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6

Provided by Chembridge

• 质子供体: 0
• Log P: 2.4
• LOG S: -4.97
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4