methyl 1-[2-hydroxy-3-(4-{[(2,2,2-trifluoroethyl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate

• ChemBase编号: 493953
• 分子式: C19H27F3N2O4
• 平均质量: 404.4238896
• 单一同位素质量: 404.19229201
• SMILES: C(F)(F)(F)CNCc1ccc(OCC(CN2CCC(C(=O)OC)CC2)O)cc1
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCC(F)(F)F)O
• InChI: InChI=1S/C19H27F3N2O4/c1-27-18(26)15-6-8-24(9-7-15)11-16(25)12-28-17-4-2-14(3-5-17)10-23-13-19(20,21)22/h2-5,15-16,23,25H,6-13H2,1H3
• InChIKey: UYCDICLEMQGFKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2-hydroxy-3-(4-{[(2,2,2-trifluoroethyl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[2-hydroxy-3-(4-{[(2,2,2-trifluoroethyl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate
• 别名: methyl 1-[2-hydroxy-3-(4-{[(2,2,2-trifluoroethyl)amino]methyl}phenoxy)propyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079075
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49367782
• LogD (pH = 7.4): 1.3193908
• Log P: 1.9363339
• 摩尔折射率: 98.3519 cm^3
• 极化性: 37.946575 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.19
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 9