ethyl 3-[(3-methoxyphenyl)methyl]-1-[(4-methylthiophen-2-yl)sulfonyl]piperidine-3-carboxylate

• ChemBase编号: 743047
• 分子式: C21H27NO5S2
• 平均质量: 437.57278
• 单一同位素质量: 437.13306497
• SMILES: S(=O)(=O)(c1scc(c1)C)N1CC(C(=O)OCC)(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)c1scc(c1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H27NO5S2/c1-4-27-20(23)21(13-17-7-5-8-18(12-17)26-3)9-6-10-22(15-21)29(24,25)19-11-16(2)14-28-19/h5,7-8,11-12,14H,4,6,9-10,13,15H2,1-3H3
• InChIKey: RGLWBCBTPOSJTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-[(4-methylthiophen-2-yl)sulfonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]-1-(4-methylthiophen-2-ylsulfonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-methoxybenzyl)-1-[(4-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): 4.194924
• LogD (pH = 7.4): 4.194924
• Log P: 4.194924
• 摩尔折射率: 112.722 cm^3
• 极化性: 44.810486 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: -3.96
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4