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

• ChemBase编号: 525848
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C17H24N4O2S/c1-20-12-15(17(18-20)14-6-4-3-5-7-14)13-21-10-8-16(9-11-21)19-24(2,22)23/h3-7,12,16,19H,8-11,13H2,1-2H3
• InChIKey: FVUNYCQIPOVLDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.532454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4694142
• LogD (pH = 7.4): 0.28044686
• Log P: 0.90064156
• 摩尔折射率: 106.6949 cm^3
• 极化性: 38.837112 Å^3
• 极化表面积: 67.23 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: 0.93
• LOG S: -1.53
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4