1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 586014
• 分子式: C27H28FN3O4
• 平均质量: 477.5273232
• 单一同位素质量: 477.20638461
• SMILES: c1(c(n(c(cc1=O)C)CC1Oc2c(OC1)cccc2)C)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C(=O)c1c(=O)cc(n(c1C)CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C27H28FN3O4/c1-18-15-23(32)26(19(2)31(18)16-20-17-34-24-9-5-6-10-25(24)35-20)27(33)30-13-11-29(12-14-30)22-8-4-3-7-21(22)28/h3-10,15,20H,11-14,16-17H2,1-2H3
• InChIKey: AYQKVEQEKIYKCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2,6-dimethylpyridin-4-one
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-2,6-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.544159
• LogD (pH = 7.4): 3.54416
• Log P: 3.54416
• 摩尔折射率: 133.7208 cm^3
• 极化性: 49.472885 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -5.2
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4