N-{1-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-phenylmethanesulfonamide

• ChemBase编号: 598770
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c1(NS(=O)(=O)Cc2ccccc2)n(ncc1)C1CCN(C(=O)CO)CC1
• Canonical SMILES: OCC(=O)N1CCC(CC1)n1nccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C17H22N4O4S/c22-12-17(23)20-10-7-15(8-11-20)21-16(6-9-18-21)19-26(24,25)13-14-4-2-1-3-5-14/h1-6,9,15,19,22H,7-8,10-13H2
• InChIKey: LSVWGXDXDDIOQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-hydroxyacetyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-phenylmethanesulfonamide
• IUPAC传统名: N-{2-[1-(2-hydroxyacetyl)piperidin-4-yl]pyrazol-3-yl}-1-phenylmethanesulfonamide
• 别名: N-[1-(1-glycoloylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.525967
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8237534
• LogD (pH = 7.4): -0.82364285
• Log P: -0.8233492
• 摩尔折射率: 107.0588 cm^3
• 极化性: 37.93247 Å^3
• 极化表面积: 104.53 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: 0.66
• LOG S: -2.52
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5