ethyl 1-[(2,5-dimethylthiophen-3-yl)sulfonyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 444367
• 分子式: C22H29NO5S2
• 平均质量: 451.59936
• 单一同位素质量: 451.14871503
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1cc(sc1C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H29NO5S2/c1-5-28-21(24)22(15-18-6-8-19(27-4)9-7-18)10-12-23(13-11-22)30(25,26)20-14-16(2)29-17(20)3/h6-9,14H,5,10-13,15H2,1-4H3
• InChIKey: GNPXUGSCMLNAJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2,5-dimethylthiophen-3-yl)sulfonyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2,5-dimethylthiophen-3-ylsulfonyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(2,5-dimethyl-3-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): 4.6513205
• LogD (pH = 7.4): 4.6513205
• Log P: 4.6513205
• 摩尔折射率: 118.7875 cm^3
• 极化性: 46.56292 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: 4.64
• LOG S: -3.79
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 4