1-[1-(2-chloro-4-fluorobenzoyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine

• ChemBase编号: 610790
• 分子式: C22H24ClF2N3O
• 平均质量: 419.8952664
• 单一同位素质量: 419.15759652
• SMILES: C(=O)(c1c(cc(cc1)F)Cl)N1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C22H24ClF2N3O/c23-21-14-17(25)5-8-20(21)22(29)28-9-1-2-19(15-28)27-12-10-26(11-13-27)18-6-3-16(24)4-7-18/h3-8,14,19H,1-2,9-13,15H2
• InChIKey: AEZRQWPVADCVBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-chloro-4-fluorobenzoyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• IUPAC传统名: 1-[1-(2-chloro-4-fluorobenzoyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• 别名: 1-[1-(2-chloro-4-fluorobenzoyl)-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): 2.5174525
• LogD (pH = 7.4): 4.097027
• Log P: 4.383136
• 摩尔折射率: 111.9463 cm^3
• 极化性: 41.79758 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: 3.79
• LOG S: -5.12
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3