ethyl 1-[(5-ethylthiophen-2-yl)sulfonyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 321818
• 分子式: C22H29NO5S2
• 平均质量: 451.59936
• 单一同位素质量: 451.14871503
• SMILES: S(=O)(=O)(c1sc(cc1)CC)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1ccc(s1)CC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H29NO5S2/c1-4-19-10-11-20(29-19)30(25,26)23-14-12-22(13-15-23,21(24)28-5-2)16-17-6-8-18(27-3)9-7-17/h6-11H,4-5,12-16H2,1-3H3
• InChIKey: WCEFDFODHLYILN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-ethylthiophen-2-yl)sulfonyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(5-ethylthiophen-2-ylsulfonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(5-ethyl-2-thienyl)sulfonyl]-4-(4-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6160245
• LogD (pH = 7.4): 4.6160245
• Log P: 4.6160245
• 摩尔折射率: 117.4151 cm^3
• 极化性: 46.64797 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.67
• LOG S: -3.88
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4