1-[(4-{[1-(2,4-difluorobenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(2-fluorophenyl)piperazine

• ChemBase编号: 324645
• 分子式: C28H30F3N3O3S
• 平均质量: 545.6163096
• 单一同位素质量: 545.1959975
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)F)N1CCC(CC1)Oc1ccc(CN2CCN(c3c(F)cccc3)CC2)cc1
• Canonical SMILES: Fc1ccc(c(c1)F)S(=O)(=O)N1CCC(CC1)Oc1ccc(cc1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C28H30F3N3O3S/c29-22-7-10-28(26(31)19-22)38(35,36)34-13-11-24(12-14-34)37-23-8-5-21(6-9-23)20-32-15-17-33(18-16-32)27-4-2-1-3-25(27)30/h1-10,19,24H,11-18,20H2
• InChIKey: KNMPQHKQEQOKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{[1-(2,4-difluorobenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(2-fluorophenyl)piperazine
• IUPAC传统名: 1-[(4-{[1-(2,4-difluorobenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(2-fluorophenyl)piperazine
• 别名: 1-[4-({1-[(2,4-difluorophenyl)sulfonyl]-4-piperidinyl}oxy)benzyl]-4-(2-fluorophenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0937684
• LogD (pH = 7.4): 4.5777926
• Log P: 4.7865825
• 摩尔折射率: 141.734 cm^3
• 极化性: 54.143543 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.59
• LOG S: -5.69
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6