ethyl 4-[(3-methoxyphenyl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 595426
• 分子式: C23H26F3NO3
• 平均质量: 421.4526496
• 单一同位素质量: 421.18647836
• SMILES: c1(c(c(ccc1F)F)F)CN1CCC(C(=O)OCC)(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1c(F)ccc(c1F)F)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H26F3NO3/c1-3-30-22(28)23(14-16-5-4-6-17(13-16)29-2)9-11-27(12-10-23)15-18-19(24)7-8-20(25)21(18)26/h4-8,13H,3,9-12,14-15H2,1-2H3
• InChIKey: FTPZMEWAMGTQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-methoxyphenyl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-methoxyphenyl)methyl]-1-[(2,3,6-trifluorophenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(3-methoxybenzyl)-1-(2,3,6-trifluorobenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0183825
• LogD (pH = 7.4): 4.86089
• Log P: 4.8952765
• 摩尔折射率: 108.8097 cm^3
• 极化性: 41.46899 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -3.83
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5