ethyl 1-[4-(4-hydroxyphenyl)butan-2-yl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 416702
• 分子式: C26H32F3NO3
• 平均质量: 463.5323896
• 单一同位素质量: 463.23342855
• SMILES: C(c1cc(CC2(C(=O)OCC)CCN(CC2)C(CCc2ccc(cc2)O)C)ccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(CCc1ccc(cc1)O)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H32F3NO3/c1-3-33-24(32)25(18-21-5-4-6-22(17-21)26(27,28)29)13-15-30(16-14-25)19(2)7-8-20-9-11-23(31)12-10-20/h4-6,9-12,17,19,31H,3,7-8,13-16,18H2,1-2H3
• InChIKey: JZICHFGCCLYAKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[4-(4-hydroxyphenyl)butan-2-yl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[4-(4-hydroxyphenyl)butan-2-yl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[3-(4-hydroxyphenyl)-1-methylpropyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.341422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.09588
• LogD (pH = 7.4): 4.6330614
• Log P: 6.113502
• 摩尔折射率: 123.4267 cm^3
• 极化性: 46.91151 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.69
• LOG S: -6.37
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7