1-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-4-(4-fluorophenyl)piperazine

• ChemBase编号: 482470
• 分子式: C22H26ClF2N3
• 平均质量: 405.9117464
• 单一同位素质量: 405.17833197
• SMILES: c1(CN2CC(N3CCN(c4ccc(cc4)F)CC3)CCC2)c(F)cccc1Cl
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C22H26ClF2N3/c23-21-4-1-5-22(25)20(21)16-26-10-2-3-19(15-26)28-13-11-27(12-14-28)18-8-6-17(24)7-9-18/h1,4-9,19H,2-3,10-16H2
• InChIKey: POGFPQYAXYSALT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-4-(4-fluorophenyl)piperazine
• IUPAC传统名: 1-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-4-(4-fluorophenyl)piperazine
• 别名: 1-[1-(2-chloro-6-fluorobenzyl)-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): 2.3221407
• LogD (pH = 7.4): 4.1140256
• Log P: 5.02654
• 摩尔折射率: 111.6172 cm^3
• 极化性: 42.26185 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.93
• LOG S: -4.0
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4