1-(2H-1,3-benzodioxol-5-ylmethyl)-3-(4-benzylpiperazine-1-carbonyl)-6-methyl-2-propyl-1,4-dihydropyridin-4-one

• ChemBase编号: 701911
• 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(Cc2ccccc2)CC1
• Canonical SMILES: CCCc1c(c(=O)cc(n1Cc1ccc2c(c1)OCO2)C)C(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C29H33N3O4/c1-3-7-24-28(29(34)31-14-12-30(13-15-31)18-22-8-5-4-6-9-22)25(33)16-21(2)32(24)19-23-10-11-26-27(17-23)36-20-35-26/h4-6,8-11,16-17H,3,7,12-15,18-20H2,1-2H3
• InChIKey: JYJRPFBYUYMPMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2175434
• LogD (pH = 7.4): 4.132882
• Log P: 4.174988
• 摩尔折射率: 142.4064 cm^3
• 极化性: 53.84855 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.22
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5