ethyl 1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 349818
• 分子式: C27H30F3NO3
• 平均质量: 473.5272096
• 单一同位素质量: 473.21777849
• SMILES: C(c1cc(CC2(C(=O)OCC)CCN(Cc3ccc(C#CCCO)cc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCC(CC1)(Cc1cccc(c1)C(F)(F)F)C(=O)OCC
• InChI: InChI=1S/C27H30F3NO3/c1-2-34-25(33)26(19-23-7-5-8-24(18-23)27(28,29)30)13-15-31(16-14-26)20-22-11-9-21(10-12-22)6-3-4-17-32/h5,7-12,18,32H,2,4,13-17,19-20H2,1H3
• InChIKey: WRWVESJPUWDXBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[4-(4-hydroxy-1-butyn-1-yl)benzyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8806689
• LogD (pH = 7.4): 4.6546526
• Log P: 5.497846
• 摩尔折射率: 124.8738 cm^3
• 极化性: 47.73349 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 4.87
• LOG S: -7.27
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8