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

• ChemBase编号: 386030
• 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(Cn3nccc3)cccc2)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C17H24N4O2S/c1-24(22,23)19-17-7-11-20(12-8-17)13-15-5-2-3-6-16(15)14-21-10-4-9-18-21/h2-6,9-10,17,19H,7-8,11-14H2,1H3
• InChIKey: KRJXIXRQNOUZEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.532486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7972937
• LogD (pH = 7.4): -0.044082727
• Log P: 0.592039
• 摩尔折射率: 106.5433 cm^3
• 极化性: 37.488495 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 0.8
• LOG S: -1.42
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5