N-(1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 643963
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(NC1CCN(Cc2c(n3nccc3)ccc(c2)OC)CC1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)NS(=O)(=O)C)n1cccn1
• InChI: InChI=1S/C17H24N4O3S/c1-24-16-4-5-17(21-9-3-8-18-21)14(12-16)13-20-10-6-15(7-11-20)19-25(2,22)23/h3-5,8-9,12,15,19H,6-7,10-11,13H2,1-2H3
• InChIKey: COHIZIVYYNTRLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• 别名: N-{1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-4-piperidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.532243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.839652
• LogD (pH = 7.4): -0.12688933
• Log P: 0.36785305
• 摩尔折射率: 97.8522 cm^3
• 极化性: 38.921787 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 0.89
• LOG S: -1.61
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5