ethyl 3-[(3-chlorophenyl)methyl]-1-methanesulfonylpiperidine-3-carboxylate

• ChemBase编号: 783888
• 分子式: C16H22ClNO4S
• 平均质量: 359.86818
• 单一同位素质量: 359.09580687
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2cc(Cl)ccc2)CCC1)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C16H22ClNO4S/c1-3-22-15(19)16(11-13-6-4-7-14(17)10-13)8-5-9-18(12-16)23(2,20)21/h4,6-7,10H,3,5,8-9,11-12H2,1-2H3
• InChIKey: YYMUTHITDGFMCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3822544
• LogD (pH = 7.4): 2.3822544
• Log P: 2.3822544
• 摩尔折射率: 89.6077 cm^3
• 极化性: 36.01743 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -2.71
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3