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

• ChemBase编号: 458082
• 分子式: C28H30FN3O4
• 平均质量: 491.5539032
• 单一同位素质量: 491.22203468
• SMILES: c1(c(n(c(cc1=O)C)Cc1cc2c(OCO2)cc1)CCC)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CCCc1c(c(=O)cc(n1Cc1ccc2c(c1)OCO2)C)C(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C28H30FN3O4/c1-3-6-23-27(28(34)31-13-11-30(12-14-31)22-8-5-4-7-21(22)29)24(33)15-19(2)32(23)17-20-9-10-25-26(16-20)36-18-35-25/h4-5,7-10,15-16H,3,6,11-14,17-18H2,1-2H3
• InChIKey: FNPOSBVMIPLNFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -5.04
• 极化表面积: 64.01 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.484336
• LogD (pH = 7.4): 4.484337
• Log P: 4.484337
• 摩尔折射率: 138.5087 cm^3
• 极化性: 51.301857 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6