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

• ChemBase编号: 695278
• 分子式: C23H26F3NO3
• 平均质量: 421.4526496
• 单一同位素质量: 421.18647836
• SMILES: C(c1cc(CC2(C(=O)OCC)CCN(Cc3cc(O)ccc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc(c1)O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H26F3NO3/c1-2-30-21(29)22(15-17-5-3-7-19(13-17)23(24,25)26)9-11-27(12-10-22)16-18-6-4-8-20(28)14-18/h3-8,13-14,28H,2,9-12,15-16H2,1H3
• InChIKey: YGVWZHJOOMJVEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-hydroxyphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(3-hydroxyphenyl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(3-hydroxybenzyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.431495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.908853
• LogD (pH = 7.4): 4.6374965
• Log P: 5.028924
• 摩尔折射率: 109.6519 cm^3
• 极化性: 41.491837 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.86
• LOG S: -5.88
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5