ethyl 1-(3-methylthiophene-2-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 505726
• 分子式: C22H24F3NO3S
• 平均质量: 439.4910696
• 单一同位素质量: 439.14289929
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1sccc1C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H24F3NO3S/c1-3-29-20(28)21(14-16-5-4-6-17(13-16)22(23,24)25)8-10-26(11-9-21)19(27)18-15(2)7-12-30-18/h4-7,12-13H,3,8-11,14H2,1-2H3
• InChIKey: PKIQPMPDMKKLLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-methylthiophene-2-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(3-methylthiophene-2-carbonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-[(3-methyl-2-thienyl)carbonyl]-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): 5.285589
• LogD (pH = 7.4): 5.285589
• Log P: 5.285589
• 摩尔折射率: 109.9312 cm^3
• 极化性: 40.916897 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.43
• LOG S: -5.75
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4