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

• ChemBase编号: 504341
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: c1(c(n(c(cc1=O)C)Cc1cc2c(OCO2)cc1)CCC)C(=O)N1CCN(CC1)C
• Canonical SMILES: CCCc1c(c(=O)cc(n1Cc1ccc2c(c1)OCO2)C)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C23H29N3O4/c1-4-5-18-22(23(28)25-10-8-24(3)9-11-25)19(27)12-16(2)26(18)14-17-6-7-20-21(13-17)30-15-29-20/h6-7,12-13H,4-5,8-11,14-15H2,1-3H3
• InChIKey: XZMZHBOAQUTWNT-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-methylpiperazine-1-carbonyl)-2-propyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-3-(4-methylpiperazine-1-carbonyl)-2-propylpyridin-4-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-6-methyl-3-[(4-methyl-1-piperazinyl)carbonyl]-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): 1.5542125
• LogD (pH = 7.4): 2.4143858
• Log P: 2.4505148
• 摩尔折射率: 117.7938 cm^3
• 极化性: 44.263943 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.47
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3