1-[2-hydroxy-3-(4-methoxy-2-{[(2,2,2-trifluoroethyl)amino]methyl}phenoxy)propyl]piperidin-4-ol

• ChemBase编号: 633238
• 分子式: C18H27F3N2O4
• 平均质量: 392.4131896
• 单一同位素质量: 392.19229201
• SMILES: C(F)(F)(F)CNCc1c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)CNCC(F)(F)F)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C18H27F3N2O4/c1-26-16-2-3-17(13(8-16)9-22-12-18(19,20)21)27-11-15(25)10-23-6-4-14(24)5-7-23/h2-3,8,14-15,22,24-25H,4-7,9-12H2,1H3
• InChIKey: RUHFACIOIGWNHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-3-(4-methoxy-2-{[(2,2,2-trifluoroethyl)amino]methyl}phenoxy)propyl]piperidin-4-ol
• IUPAC传统名: 1-[2-hydroxy-3-(4-methoxy-2-{[(2,2,2-trifluoroethyl)amino]methyl}phenoxy)propyl]piperidin-4-ol
• 别名: 1-[2-hydroxy-3-(4-methoxy-2-{[(2,2,2-trifluoroethyl)amino]methyl}phenoxy)propyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.04588
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8274409
• LogD (pH = 7.4): -0.03633692
• Log P: 0.8777175
• 摩尔折射率: 95.3884 cm^3
• 极化性: 36.646847 Å^3
• 极化表面积: 74.19 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: 6
• 质子供体: 3
• Log P: 1.2
• LOG S: -1.95
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 7