1-[1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine

• ChemBase编号: 539494
• 分子式: C24H30FN3O3
• 平均质量: 427.5117032
• 单一同位素质量: 427.22712006
• SMILES: C(=O)(c1c(ccc(c1)OC)OC)N1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F)OC
• InChI: InChI=1S/C24H30FN3O3/c1-30-21-9-10-23(31-2)22(16-21)24(29)28-11-3-4-20(17-28)27-14-12-26(13-15-27)19-7-5-18(25)6-8-19/h5-10,16,20H,3-4,11-15,17H2,1-2H3
• InChIKey: OOURECOPWXANJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• IUPAC传统名: 1-[1-(2,5-dimethoxybenzoyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• 别名: 1-[1-(2,5-dimethoxybenzoyl)-3-piperidinyl]-4-(4-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4620965
• LogD (pH = 7.4): 3.038293
• Log P: 3.3210466
• 摩尔折射率: 119.8515 cm^3
• 极化性: 45.24213 Å^3
• 极化表面积: 45.25 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: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.83
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 3