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

• ChemBase编号: 776241
• 分子式: C22H27ClFN3O
• 平均质量: 403.9206832
• 单一同位素质量: 403.1826684
• SMILES: N1(C2CN(Cc3c(ccc(c3)Cl)O)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C22H27ClFN3O/c23-18-3-8-22(28)17(14-18)15-25-9-1-2-21(16-25)27-12-10-26(11-13-27)20-6-4-19(24)5-7-20/h3-8,14,21,28H,1-2,9-13,15-16H2
• InChIKey: XQYGSPWTMYUSTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 4-chloro-2-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol
• 别名: 4-chloro-2-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 7.8014235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4304444
• LogD (pH = 7.4): 3.089483
• Log P: 3.446888
• 摩尔折射率: 113.3817 cm^3
• 极化性: 43.186028 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.52
• LOG S: -4.16
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4