4-methoxy-N-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide

• ChemBase编号: 550719
• 分子式: C18H22N2O4S2
• 平均质量: 394.50828
• 单一同位素质量: 394.10209919
• SMILES: S(=O)(=O)(NCC1CN(C(=O)c2sccc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C18H22N2O4S2/c1-24-15-6-8-16(9-7-15)26(22,23)19-12-14-4-2-10-20(13-14)18(21)17-5-3-11-25-17/h3,5-9,11,14,19H,2,4,10,12-13H2,1H3
• InChIKey: IXLUYJIRMALTHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methyl}benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-{[1-(thiophene-2-carbonyl)piperidin-3-yl]methyl}benzenesulfonamide
• 别名: 4-methoxy-N-{[1-(2-thienylcarbonyl)-3-piperidinyl]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.452609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1681907
• LogD (pH = 7.4): 2.1678545
• Log P: 2.1681952
• 摩尔折射率: 101.5777 cm^3
• 极化性: 39.598373 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -4.06
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4