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

• ChemBase编号: 626371
• 分子式: C22H24Cl2FN3O
• 平均质量: 436.3498632
• 单一同位素质量: 435.12804598
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C22H24Cl2FN3O/c23-17-3-1-4-18(14-17)26-9-11-27(12-10-26)19-5-2-8-28(15-19)22(29)16-6-7-21(25)20(24)13-16/h1,3-4,6-7,13-14,19H,2,5,8-12,15H2
• InChIKey: RKKQTUDCZVSKMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.907639
• LogD (pH = 7.4): 4.521154
• Log P: 4.8444786
• 摩尔折射率: 116.5347 cm^3
• 极化性: 43.993736 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: 4.51
• LOG S: -5.65
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3