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

• ChemBase编号: 533337
• 分子式: C18H24F3NO4S
• 平均质量: 407.4476696
• 单一同位素质量: 407.13781391
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1)CC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)CC)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H24F3NO4S/c1-3-26-16(23)17(8-10-22(11-9-17)27(24,25)4-2)13-14-6-5-7-15(12-14)18(19,20)21/h5-7,12H,3-4,8-11,13H2,1-2H3
• InChIKey: ADBKWLXFWRPGCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(ethanesulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(ethanesulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(ethylsulfonyl)-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): 3.009148
• LogD (pH = 7.4): 3.009148
• Log P: 3.009148
• 摩尔折射率: 95.803 cm^3
• 极化性: 37.120644 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.88
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3