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

• ChemBase编号: 507554
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C17H24N4O3S/c1-24-16-5-3-13(4-6-16)17-14(11-18-19-17)12-21-9-7-15(8-10-21)20-25(2,22)23/h3-6,11,15,20H,7-10,12H2,1-2H3,(H,18,19)
• InChIKey: RJCICVVOZHWIPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.531827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6097349
• LogD (pH = 7.4): 0.10891683
• Log P: 0.6192942
• 摩尔折射率: 97.9421 cm^3
• 极化性: 39.592037 Å^3
• 极化表面积: 87.32 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: 0.89
• LOG S: -1.61
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5