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

• ChemBase编号: 691432
• 分子式: C22H26F3NO4S2
• 平均质量: 489.5713496
• 单一同位素质量: 489.12553498
• SMILES: S(=O)(=O)(c1sc(cc1)CC)N1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1ccc(s1)CC)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H26F3NO4S2/c1-3-18-8-9-19(31-18)32(28,29)26-12-10-21(11-13-26,20(27)30-4-2)15-16-6-5-7-17(14-16)22(23,24)25/h5-9,14H,3-4,10-13,15H2,1-2H3
• InChIKey: HHWSWKHDYDAOEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.651544
• LogD (pH = 7.4): 5.651544
• Log P: 5.651544
• 摩尔折射率: 116.9256 cm^3
• 极化性: 45.26504 Å^3
• 极化表面积: 63.68 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: 5
• 质子供体: 0
• Log P: 5.64
• LOG S: -5.61
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4