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

• ChemBase编号: 344837
• 分子式: C18H24N4O4S
• 平均质量: 392.47256
• 单一同位素质量: 392.15182627
• SMILES: c1(NS(=O)(=O)Cc2ccccc2)n(ncc1)C1CCN(C(=O)C(O)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NS(=O)(=O)Cc1ccccc1)C(O)C
• InChI: InChI=1S/C18H24N4O4S/c1-14(23)18(24)21-11-8-16(9-12-21)22-17(7-10-19-22)20-27(25,26)13-15-5-3-2-4-6-15/h2-7,10,14,16,20,23H,8-9,11-13H2,1H3
• InChIKey: XHTCCPNAKTXTFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.525818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25498918
• LogD (pH = 7.4): -0.25487873
• Log P: -0.25458494
• 摩尔折射率: 111.5527 cm^3
• 极化性: 39.763935 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: 1.01
• LOG S: -2.92
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5