N-{[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 405952
• 分子式: C20H28N4O3S2
• 平均质量: 436.59132
• 单一同位素质量: 436.16028278
• SMILES: c1(C(=O)N2CC(CNS(=O)(=O)c3sccc3)CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C20H28N4O3S2/c25-20(17-13-21-23-19(17)16-7-2-1-3-8-16)24-10-4-6-15(14-24)12-22-29(26,27)18-9-5-11-28-18/h5,9,11,13,15-16,22H,1-4,6-8,10,12,14H2,(H,21,23)
• InChIKey: VGZIIRKMGHITNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-({1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.796805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.908175
• LogD (pH = 7.4): 2.8933728
• Log P: 2.9084795
• 摩尔折射率: 113.9714 cm^3
• 极化性: 44.15904 Å^3
• 极化表面积: 95.16 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: 2
• Log P: 3.29
• LOG S: -5.79
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5