1-(4-fluorophenyl)-4-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)piperazine

• ChemBase编号: 616493
• 分子式: C23H27F4N3
• 平均质量: 421.4741928
• 单一同位素质量: 421.21411076
• SMILES: C(c1ccc(CN2CC(N3CCN(c4ccc(cc4)F)CC3)CCC2)cc1)(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H27F4N3/c24-20-7-9-21(10-8-20)29-12-14-30(15-13-29)22-2-1-11-28(17-22)16-18-3-5-19(6-4-18)23(25,26)27/h3-10,22H,1-2,11-17H2
• InChIKey: IFZKVZLZADETFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)piperazine
• 别名: 1-(4-fluorophenyl)-4-{1-[4-(trifluoromethyl)benzyl]-3-piperidinyl}piperazine

理论计算性质

Provided by Chembridge

• Log P: 4.96
• LOG S: -4.82
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0

JChem

• 摩尔折射率: 112.5697 cm^3
• 极化性: 41.701515 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8193007
• LogD (pH = 7.4): 3.5257137
• Log P: 5.157642