ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methylthiophen-2-yl)sulfonyl]piperidine-3-carboxylate

• ChemBase编号: 667112
• 分子式: C21H27NO5S2
• 平均质量: 437.57278
• 单一同位素质量: 437.13306497
• SMILES: S(=O)(=O)(c1sc(cc1)C)N1CC(C(=O)OCC)(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)c1ccc(s1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H27NO5S2/c1-4-27-20(23)21(14-17-7-5-8-18(13-17)26-3)11-6-12-22(15-21)29(24,25)19-10-9-16(2)28-19/h5,7-10,13H,4,6,11-12,14-15H2,1-3H3
• InChIKey: DOGJBLZFQCWGHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methylthiophen-2-yl)sulfonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]-1-(5-methylthiophen-2-ylsulfonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-methoxybenzyl)-1-[(5-methyl-2-thienyl)sulfonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.327363
• LogD (pH = 7.4): 4.327363
• Log P: 4.327363
• 摩尔折射率: 112.7371 cm^3
• 极化性: 44.814014 Å^3
• 极化表面积: 72.91 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: 6
• 质子供体: 0
• Log P: 4.96
• LOG S: -4.0
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4