1-phenyl-N-{[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methyl}methanesulfonamide

• ChemBase编号: 577226
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(NCC1CN(C(=O)c2c[nH]nc2)CCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C17H22N4O3S/c22-17(16-10-18-19-11-16)21-8-4-7-15(12-21)9-20-25(23,24)13-14-5-2-1-3-6-14/h1-3,5-6,10-11,15,20H,4,7-9,12-13H2,(H,18,19)
• InChIKey: NWTFMHSIHMSKBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-{[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methyl}methanesulfonamide
• IUPAC传统名: 1-phenyl-N-{[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]methyl}methanesulfonamide
• 别名: 1-phenyl-N-{[1-(1H-pyrazol-4-ylcarbonyl)piperidin-3-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.882617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47926876
• LogD (pH = 7.4): 0.4779164
• Log P: 0.47930527
• 摩尔折射率: 96.4994 cm^3
• 极化性: 37.08025 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: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.4
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5