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

• ChemBase编号: 862488
• 分子式: C25H33F3N2O2
• 平均质量: 450.5369296
• 单一同位素质量: 450.24941297
• SMILES: C(c1c(CNCc2cc(OCC(CN(C3CCCCC3)C)O)ccc2)cccc1)(F)(F)F
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CNCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H33F3N2O2/c1-30(21-10-3-2-4-11-21)17-22(31)18-32-23-12-7-8-19(14-23)15-29-16-20-9-5-6-13-24(20)25(26,27)28/h5-9,12-14,21-22,29,31H,2-4,10-11,15-18H2,1H3
• InChIKey: OFESCQHQZIOSBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079611
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2096148
• LogD (pH = 7.4): 1.4731302
• Log P: 5.163825
• 摩尔折射率: 121.3513 cm^3
• 极化性: 46.563923 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.78
• LOG S: -4.71
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 10