N-{1-[1-(4-oxo-4-phenylbutanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide

• ChemBase编号: 390238
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC(=O)c2ccccc2)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C23H28N4O4/c28-20(17-4-2-1-3-5-17)6-7-22(29)26-13-9-19(10-14-26)27-21(8-12-24-27)25-23(30)18-11-15-31-16-18/h1-5,8,12,18-19H,6-7,9-11,13-16H2,(H,25,30)
• InChIKey: FWPNBFKTUZHAKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-oxo-4-phenylbutanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{2-[1-(4-oxo-4-phenylbutanoyl)piperidin-4-yl]pyrazol-3-yl}oxolane-3-carboxamide
• 别名: N-{1-[1-(4-oxo-4-phenylbutanoyl)-4-piperidinyl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.373075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6931801
• LogD (pH = 7.4): 0.69325274
• Log P: 0.6932541
• 摩尔折射率: 127.5061 cm^3
• 极化性: 44.239464 Å^3
• 极化表面积: 93.53 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: 6
• 质子供体: 1
• Log P: 0.4
• LOG S: -4.62
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7