N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(4-phenylbutanoyl)piperidine-2-carboxamide

• ChemBase编号: 462553
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)CCCc3ccccc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCCCN1C(=O)CCCc1ccccc1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C27H32N4O2/c1-20-19-21(2)31(29-20)24-16-14-23(15-17-24)28-27(33)25-12-6-7-18-30(25)26(32)13-8-11-22-9-4-3-5-10-22/h3-5,9-10,14-17,19,25H,6-8,11-13,18H2,1-2H3,(H,28,33)
• InChIKey: LKPXJHSWCJUGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(4-phenylbutanoyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(4-phenylbutanoyl)piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(4-phenylbutanoyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.352375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.530584
• LogD (pH = 7.4): 4.531882
• Log P: 4.5318985
• 摩尔折射率: 132.5353 cm^3
• 极化性: 50.62316 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 4.9
• LOG S: -7.71
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7