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

• ChemBase编号: 387353
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(O)(C)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C(O)(C)C)CCCc1ccccc1
• InChI: InChI=1S/C22H30N4O3/c1-22(2,29)21(28)25-15-12-18(13-16-25)26-19(11-14-23-26)24-20(27)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11,14,18,29H,6,9-10,12-13,15-16H2,1-2H3,(H,24,27)
• InChIKey: PUCBTSJOOGMJAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.100763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8894923
• LogD (pH = 7.4): 1.8895651
• Log P: 1.8895669
• 摩尔折射率: 123.6333 cm^3
• 极化性: 42.976345 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -4.01
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7