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

• ChemBase编号: 691823
• 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(c2ccc(cc2)F)CC1
• Canonical SMILES: CCCc1n(Cc2ccc3c(c2)OCO3)c(C)cc(=O)c1C(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C28H30FN3O4/c1-3-4-23-27(28(34)31-13-11-30(12-14-31)22-8-6-21(29)7-9-22)24(33)15-19(2)32(23)17-20-5-10-25-26(16-20)36-18-35-25/h5-10,15-16H,3-4,11-14,17-18H2,1-2H3
• InChIKey: QDSALMIXJCDVHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[4-(4-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-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-2-propylpyridin-4-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-3-{[4-(4-fluorophenyl)-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): 4.4833994
• LogD (pH = 7.4): 4.484325
• Log P: 4.484337
• 摩尔折射率: 138.5087 cm^3
• 极化性: 51.30058 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -5.81
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4