ethyl 4-[(2-chlorophenyl)methyl]-1-(prop-2-ene-1-sulfonyl)piperidine-4-carboxylate

• ChemBase编号: 631886
• 分子式: C18H24ClNO4S
• 平均质量: 385.90546
• 单一同位素质量: 385.11145693
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1)CC=C
• Canonical SMILES: C=CCS(=O)(=O)N1CCC(CC1)(Cc1ccccc1Cl)C(=O)OCC
• InChI: InChI=1S/C18H24ClNO4S/c1-3-13-25(22,23)20-11-9-18(10-12-20,17(21)24-4-2)14-15-7-5-6-8-16(15)19/h3,5-8H,1,4,9-14H2,2H3
• InChIKey: LTNJZEZXQIBNGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-(prop-2-ene-1-sulfonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-(prop-2-ene-1-sulfonyl)piperidine-4-carboxylate
• 别名: ethyl 1-(allylsulfonyl)-4-(2-chlorobenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.109786
• LogD (pH = 7.4): 3.109786
• Log P: 3.109786
• 摩尔折射率: 99.0482 cm^3
• 极化性: 39.437252 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: 3.54
• LOG S: -3.05
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5