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

• ChemBase编号: 390128
• 分子式: C23H27ClFN3O
• 平均质量: 415.9313832
• 单一同位素质量: 415.1826684
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)F)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• 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)18-8-9-21(25)20(24)15-18/h2-3,5,7-9,15,19H,4,6,10-14,16H2,1H3
• InChIKey: IHBOGJVYBUKTPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[1-(3-chloro-4-fluorobenzoyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-[1-(3-chloro-4-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): 2.737702
• LogD (pH = 7.4): 4.385227
• Log P: 4.753855
• 摩尔折射率: 116.7711 cm^3
• 极化性: 43.857193 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: -5.52
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3