1-[1-(5-chloro-2-fluorobenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine

• ChemBase编号: 699460
• 分子式: C23H27ClFN3O
• 平均质量: 415.9313832
• 单一同位素质量: 415.1826684
• SMILES: C(=O)(c1c(ccc(c1)Cl)F)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C)F
• InChI: InChI=1S/C23H27ClFN3O/c1-17-5-2-3-7-22(17)27-13-11-26(12-14-27)19-6-4-10-28(16-19)23(29)20-15-18(24)8-9-21(20)25/h2-3,5,7-9,15,19H,4,6,10-14,16H2,1H3
• InChIKey: FODAARBVQBVGOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-chloro-2-fluorobenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[1-(5-chloro-2-fluorobenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-[1-(5-chloro-2-fluorobenzoyl)-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): 2.854693
• LogD (pH = 7.4): 4.450636
• Log P: 4.753855
• 摩尔折射率: 116.7711 cm^3
• 极化性: 43.82843 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: 3.98
• LOG S: -5.5
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3