N-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 581366
• 分子式: C16H22N2O3S2
• 平均质量: 354.48748
• 单一同位素质量: 354.10718457
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)C2=CCCC2)CCC1
• Canonical SMILES: O=C(C1=CCCC1)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H22N2O3S2/c19-16(14-6-1-2-7-14)18-9-3-5-13(12-18)11-17-23(20,21)15-8-4-10-22-15/h4,6,8,10,13,17H,1-3,5,7,9,11-12H2
• InChIKey: OZUBAMHUMFTMNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-{[1-(1-cyclopenten-1-ylcarbonyl)-3-piperidinyl]methyl}-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.798524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0243742
• LogD (pH = 7.4): 2.0095327
• Log P: 2.0245697
• 摩尔折射率: 91.2969 cm^3
• 极化性: 35.943607 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.21
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4