1-(piperidin-1-yl)-3-{4-[({[4-(trifluoromethyl)phenyl]methyl}amino)methyl]phenoxy}propan-2-ol

• ChemBase编号: 517376
• 分子式: C23H29F3N2O2
• 平均质量: 422.4837696
• 单一同位素质量: 422.21811284
• SMILES: C(c1ccc(cc1)CNCc1ccc(OCC(CN2CCCCC2)O)cc1)(F)(F)F
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CNCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H29F3N2O2/c24-23(25,26)20-8-4-18(5-9-20)14-27-15-19-6-10-22(11-7-19)30-17-21(29)16-28-12-2-1-3-13-28/h4-11,21,27,29H,1-3,12-17H2
• InChIKey: DGEMQADHUMTSLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-1-yl)-3-{4-[({[4-(trifluoromethyl)phenyl]methyl}amino)methyl]phenoxy}propan-2-ol
• IUPAC传统名: 1-(piperidin-1-yl)-3-{4-[({[4-(trifluoromethyl)phenyl]methyl}amino)methyl]phenoxy}propan-2-ol
• 别名: 1-(1-piperidinyl)-3-[4-({[4-(trifluoromethyl)benzyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8951738
• LogD (pH = 7.4): 1.2842067
• Log P: 4.2149205
• 摩尔折射率: 112.4791 cm^3
• 极化性: 42.897266 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.95
• LOG S: -4.49
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 9