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

• ChemBase编号: 618643
• 分子式: C23H25ClF3NO3
• 平均质量: 455.8977096
• 单一同位素质量: 455.14750601
• SMILES: C(c1cc(CC2(C(=O)OCC)CCN(Cc3cc(c(cc3)O)Cl)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(c(c1)Cl)O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H25ClF3NO3/c1-2-31-21(30)22(14-16-4-3-5-18(12-16)23(25,26)27)8-10-28(11-9-22)15-17-6-7-20(29)19(24)13-17/h3-7,12-13,29H,2,8-11,14-15H2,1H3
• InChIKey: FVJXVTXBYDCYJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.041343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9510195
• LogD (pH = 7.4): 5.4096375
• Log P: 5.3780713
• 摩尔折射率: 114.4567 cm^3
• 极化性: 43.442154 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: 5.54
• LOG S: -6.05
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5