N-{1-[1-(2-hydroxy-4-methylpentanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 632754
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(CC(C)C)O)CC1)NC(=O)c1ccccc1
• Canonical SMILES: CC(CC(C(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1)O)C
• InChI: InChI=1S/C21H28N4O3/c1-15(2)14-18(26)21(28)24-12-9-17(10-13-24)25-19(8-11-22-25)23-20(27)16-6-4-3-5-7-16/h3-8,11,15,17-18,26H,9-10,12-14H2,1-2H3,(H,23,27)
• InChIKey: MQQXRXFCMRZMHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.121134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8415382
• LogD (pH = 7.4): 1.8416069
• Log P: 1.8416085
• 摩尔折射率: 119.3402 cm^3
• 极化性: 41.11398 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.88
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6