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

• ChemBase编号: 478014
• 分子式: C22H24F3N3O
• 平均质量: 403.4406696
• 单一同位素质量: 403.18714706
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C22H24F3N3O/c23-17-4-6-18(7-5-17)26-10-12-27(13-11-26)19-2-1-9-28(15-19)22(29)16-3-8-20(24)21(25)14-16/h3-8,14,19H,1-2,9-13,15H2
• InChIKey: VMAXUMGFPHQVEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• IUPAC传统名: 1-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• 别名: 1-[1-(3,4-difluorobenzoyl)-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): 2.0323339
• LogD (pH = 7.4): 3.6236064
• Log P: 3.921793
• 摩尔折射率: 107.3579 cm^3
• 极化性: 39.588856 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: 3.15
• LOG S: -4.88
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3