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

• ChemBase编号: 688014
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c1(c(n(c(cc1=O)C)Cc1cc2c(OCO2)cc1)CCC)C(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CCCc1c(c(=O)cc(n1Cc1ccc2c(c1)OCO2)C)C(=O)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C28H32N4O4/c1-3-5-23-27(28(34)31-12-10-30(11-13-31)17-22-6-4-9-29-16-22)24(33)14-20(2)32(23)18-21-7-8-25-26(15-21)36-19-35-25/h4,6-9,14-16H,3,5,10-13,17-19H2,1-2H3
• InChIKey: VTMFOPHPPJKKAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5141046
• LogD (pH = 7.4): 2.9477162
• Log P: 2.9573154
• 摩尔折射率: 140.2495 cm^3
• 极化性: 52.95187 Å^3
• 极化表面积: 75.21 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: 6
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 5