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

• ChemBase编号: 577207
• 分子式: C24H30FN3O
• 平均质量: 395.5129032
• 单一同位素质量: 395.23729082
• SMILES: C(=O)(N1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1)c1c(c(ccc1)C)C
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1cccc(c1C)C
• InChI: InChI=1S/C24H30FN3O/c1-18-5-3-7-23(19(18)2)24(29)28-12-4-6-22(17-28)27-15-13-26(14-16-27)21-10-8-20(25)9-11-21/h3,5,7-11,22H,4,6,12-17H2,1-2H3
• InChIKey: PVTCODUITAJRAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6635177
• LogD (pH = 7.4): 4.304328
• Log P: 4.663232
• 摩尔折射率: 117.0075 cm^3
• 极化性: 43.715973 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.93
• LOG S: -5.03
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3