ethyl 4-[(4-{[1-(thiophene-2-sulfonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 317591
• 分子式: C24H33N3O5S2
• 平均质量: 507.66592
• 单一同位素质量: 507.18616317
• SMILES: S(=O)(=O)(N1CC(COc2ccc(CN3CCN(C(=O)OCC)CC3)cc2)CCC1)c1sccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)OCC1CCCN(C1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C24H33N3O5S2/c1-2-31-24(28)26-14-12-25(13-15-26)17-20-7-9-22(10-8-20)32-19-21-5-3-11-27(18-21)34(29,30)23-6-4-16-33-23/h4,6-10,16,21H,2-3,5,11-15,17-19H2,1H3
• InChIKey: JECSPINDJJOPIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-{[1-(thiophene-2-sulfonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(4-{[1-(thiophene-2-sulfonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• 别名: ethyl 4-(4-{[1-(2-thienylsulfonyl)-3-piperidinyl]methoxy}benzyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.048307
• LogD (pH = 7.4): 3.0635688
• Log P: 3.1189451
• 摩尔折射率: 132.2146 cm^3
• 极化性: 52.353867 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.62
• LOG S: -4.6
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6