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

• ChemBase编号: 832452
• 分子式: C24H31F3N2O2
• 平均质量: 436.5103496
• 单一同位素质量: 436.2337629
• SMILES: C(c1ccc(cc1)CCNCc1ccc(OCC(CN2CCCCC2)O)cc1)(F)(F)F
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CNCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C24H31F3N2O2/c25-24(26,27)21-8-4-19(5-9-21)12-13-28-16-20-6-10-23(11-7-20)31-18-22(30)17-29-14-2-1-3-15-29/h4-11,22,28,30H,1-3,12-18H2
• InChIKey: RHHUEMKHXMZVIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 44.658318 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 14.079148
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7982603
• LogD (pH = 7.4): 0.76972
• Log P: 4.503582
• 摩尔折射率: 117.2341 cm^3

Provided by Chembridge

• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 4
• 质子供体: 2
• Log P: 4.89
• LOG S: -4.86