1-[1-(3,5-difluorobenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine

• ChemBase编号: 607775
• 分子式: C23H27F2N3O
• 平均质量: 399.4767864
• 单一同位素质量: 399.21221894
• SMILES: N1(C(=O)c2cc(cc(c2)F)F)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Fc1cc(F)cc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H27F2N3O/c1-17-5-2-3-7-22(17)27-11-9-26(10-12-27)21-6-4-8-28(16-21)23(29)18-13-19(24)15-20(25)14-18/h2-3,5,7,13-15,21H,4,6,8-12,16H2,1H3
• InChIKey: BUDQMSCKDJKYJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3347723
• LogD (pH = 7.4): 3.9576414
• Log P: 4.2925124
• 摩尔折射率: 112.1827 cm^3
• 极化性: 41.627964 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: 3.41
• LOG S: -5.19
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3