N-(1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 838648
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: S(=O)(=O)(NC1CCN(Cc2c(cc(n3nccc3)cc2)C)CC1)C
• Canonical SMILES: Cc1cc(ccc1CN1CCC(CC1)NS(=O)(=O)C)n1cccn1
• InChI: InChI=1S/C17H24N4O2S/c1-14-12-17(21-9-3-8-18-21)5-4-15(14)13-20-10-6-16(7-11-20)19-24(2,22)23/h3-5,8-9,12,16,19H,6-7,10-11,13H2,1-2H3
• InChIKey: DWICHIKRIBYKKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• 别名: N-{1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.532852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5210123
• LogD (pH = 7.4): 0.25088242
• Log P: 1.0389457
• 摩尔折射率: 96.4302 cm^3
• 极化性: 38.161724 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: 1.43
• LOG S: -1.95
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4