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

• ChemBase编号: 552877
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCCCc2ccccc2)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C24H32N4O3/c29-23(9-5-4-8-19-6-2-1-3-7-19)27-15-11-21(12-16-27)28-22(10-14-25-28)26-24(30)20-13-17-31-18-20/h1-3,6-7,10,14,20-21H,4-5,8-9,11-13,15-18H2,(H,26,30)
• InChIKey: JDGCVVHJTYDNRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.384283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2821238
• LogD (pH = 7.4): 2.2821968
• Log P: 2.2821982
• 摩尔折射率: 131.3206 cm^3
• 极化性: 45.92677 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 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: -5.81
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8