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

• ChemBase编号: 354123
• 分子式: C22H24ClF2N3O
• 平均质量: 419.8952664
• 单一同位素质量: 419.15759652
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C22H24ClF2N3O/c23-17-3-1-4-18(14-17)26-9-11-27(12-10-26)19-5-2-8-28(15-19)22(29)16-6-7-20(24)21(25)13-16/h1,3-4,6-7,13-14,19H,2,5,8-12,15H2
• InChIKey: TZIFVUOABZPQMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4670491
• LogD (pH = 7.4): 4.070998
• Log P: 4.383136
• 摩尔折射率: 111.9463 cm^3
• 极化性: 41.772697 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: 3.87
• LOG S: -5.29
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3