ethyl 3-[(2-methylphenyl)methyl]-1-(prop-2-ene-1-sulfonyl)piperidine-3-carboxylate

• ChemBase编号: 622855
• 分子式: C19H27NO4S
• 平均质量: 365.48698
• 单一同位素质量: 365.16607935
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1)CC=C
• Canonical SMILES: C=CCS(=O)(=O)N1CCCC(C1)(Cc1ccccc1C)C(=O)OCC
• InChI: InChI=1S/C19H27NO4S/c1-4-13-25(22,23)20-12-8-11-19(15-20,18(21)24-5-2)14-17-10-7-6-9-16(17)3/h4,6-7,9-10H,1,5,8,11-15H2,2-3H3
• InChIKey: KQIHGGRKLKDAPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-(prop-2-ene-1-sulfonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-(prop-2-ene-1-sulfonyl)piperidine-3-carboxylate
• 别名: ethyl 1-(allylsulfonyl)-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.17507
• LogD (pH = 7.4): 3.17507
• Log P: 3.17507
• 摩尔折射率: 99.1306 cm^3
• 极化性: 39.30198 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: 4.3
• LOG S: -2.72
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5