ethyl 1-(prop-2-ene-1-sulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 561746
• 分子式: C19H24F3NO4S
• 平均质量: 419.4583696
• 单一同位素质量: 419.13781391
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1)CC=C
• Canonical SMILES: C=CCS(=O)(=O)N1CCC(CC1)(Cc1cccc(c1)C(F)(F)F)C(=O)OCC
• InChI: InChI=1S/C19H24F3NO4S/c1-3-12-28(25,26)23-10-8-18(9-11-23,17(24)27-4-2)14-15-6-5-7-16(13-15)19(20,21)22/h3,5-7,13H,1,4,8-12,14H2,2H3
• InChIKey: ZHSFARSYKDUWCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(prop-2-ene-1-sulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(prop-2-ene-1-sulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-(allylsulfonyl)-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): 3.3835897
• LogD (pH = 7.4): 3.3835897
• Log P: 3.3835897
• 摩尔折射率: 100.2171 cm^3
• 极化性: 38.68386 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.12
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5