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

• ChemBase编号: 476466
• 分子式: C20H24N2O3S2
• 平均质量: 404.54616
• 单一同位素质量: 404.12283464
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)C2(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C20H24N2O3S2/c23-19(20(10-11-20)17-7-2-1-3-8-17)22-12-4-6-16(15-22)14-21-27(24,25)18-9-5-13-26-18/h1-3,5,7-9,13,16,21H,4,6,10-12,14-15H2
• InChIKey: QYNQQWMXIKTEMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[1-(1-phenylcyclopropanecarbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-({1-[(1-phenylcyclopropyl)carbonyl]-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): 2.9746695
• LogD (pH = 7.4): 2.959826
• Log P: 2.974863
• 摩尔折射率: 105.815 cm^3
• 极化性: 42.06457 Å^3
• 极化表面积: 66.48 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: 4
• 质子供体: 1
• Log P: 4.19
• LOG S: -4.42
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5