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

• ChemBase编号: 778254
• 分子式: C17H24N2O3S2
• 平均质量: 368.51406
• 单一同位素质量: 368.12283464
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)C2=CCCCC2)CCC1
• Canonical SMILES: O=C(C1=CCCCC1)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C17H24N2O3S2/c20-17(15-7-2-1-3-8-15)19-10-4-6-14(13-19)12-18-24(21,22)16-9-5-11-23-16/h5,7,9,11,14,18H,1-4,6,8,10,12-13H2
• InChIKey: IHUTWOSEEXSTBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-{[1-(1-cyclohexen-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): 2.4689422
• LogD (pH = 7.4): 2.4541013
• Log P: 2.4691384
• 摩尔折射率: 95.8979 cm^3
• 极化性: 37.776295 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: 2.96
• LOG S: -4.62
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4