ethyl 3-[(3-chlorophenyl)methyl]-1-(ethanesulfonyl)piperidine-3-carboxylate

• ChemBase编号: 435499
• 分子式: C17H24ClNO4S
• 平均质量: 373.89476
• 单一同位素质量: 373.11145693
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2cc(Cl)ccc2)CCC1)CC
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)CC)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H24ClNO4S/c1-3-23-16(20)17(12-14-7-5-8-15(18)11-14)9-6-10-19(13-17)24(21,22)4-2/h5,7-8,11H,3-4,6,9-10,12-13H2,1-2H3
• InChIKey: LNWATVDBUDTVFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(ethanesulfonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(ethanesulfonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-(ethylsulfonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8912516
• LogD (pH = 7.4): 2.8912516
• Log P: 2.8912516
• 摩尔折射率: 94.4801 cm^3
• 极化性: 37.84885 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.32
• LOG S: -3.13
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3