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

• ChemBase编号: 550327
• 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)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)n1nccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C18H24N4O4S/c1-26-13-18(23)21-11-8-16(9-12-21)22-17(7-10-19-22)20-27(24,25)14-15-5-3-2-4-6-15/h2-7,10,16,20H,8-9,11-14H2,1H3
• InChIKey: WOGSHGVJGQBODY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.526306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18062693
• LogD (pH = 7.4): -0.18051611
• Log P: -0.18022268
• 摩尔折射率: 111.81 cm^3
• 极化性: 39.833923 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.17
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6