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

• ChemBase编号: 585081
• 分子式: C24H28F3NO5S
• 平均质量: 499.5430296
• 单一同位素质量: 499.16402866
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OC)N1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1cc(C)ccc1OC)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H28F3NO5S/c1-4-33-22(29)23(16-18-6-5-7-19(15-18)24(25,26)27)10-12-28(13-11-23)34(30,31)21-14-17(2)8-9-20(21)32-3/h5-9,14-15H,4,10-13,16H2,1-3H3
• InChIKey: GSALVXQIKJFBOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.970427
• LogD (pH = 7.4): 4.970427
• Log P: 4.970427
• 摩尔折射率: 122.584 cm^3
• 极化性: 47.20563 Å^3
• 极化表面积: 72.91 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: 6
• 质子供体: 0
• Log P: 5.08
• LOG S: -4.92
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4