ethyl 1-[(5-methylthiophen-2-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 744425
• 分子式: C22H26F3NO2S
• 平均质量: 425.5075496
• 单一同位素质量: 425.16363474
• SMILES: C(c1cc(CC2(C(=O)OCC)CCN(Cc3sc(cc3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(s1)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H26F3NO2S/c1-3-28-20(27)21(14-17-5-4-6-18(13-17)22(23,24)25)9-11-26(12-10-21)15-19-8-7-16(2)29-19/h4-8,13H,3,9-12,14-15H2,1-2H3
• InChIKey: UQTHFBIBUZYQNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-methylthiophen-2-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(5-methylthiophen-2-yl)methyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(5-methyl-2-thienyl)methyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1484249
• LogD (pH = 7.4): 4.8910213
• Log P: 6.061433
• 摩尔折射率: 109.6172 cm^3
• 极化性: 41.330956 Å^3
• 极化表面积: 29.54 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: 3
• 质子供体: 0
• Log P: 5.67
• LOG S: -6.57
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5