N-[3-(3-methoxyphenyl)phenyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine-2-carboxamide

• ChemBase编号: 829309
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: c1(C(=O)N2C(C(=O)Nc3cc(c4cc(OC)ccc4)ccc3)CCCC2)n(ncc1)C
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCCCN1C(=O)c1ccnn1C
• InChI: InChI=1S/C24H26N4O3/c1-27-22(12-13-25-27)24(30)28-14-4-3-11-21(28)23(29)26-19-9-5-7-17(15-19)18-8-6-10-20(16-18)31-2/h5-10,12-13,15-16,21H,3-4,11,14H2,1-2H3,(H,26,29)
• InChIKey: NFTRPGYAVRFOEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methoxyphenyl)phenyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[3-(3-methoxyphenyl)phenyl]-1-(2-methylpyrazole-3-carbonyl)piperidine-2-carboxamide
• 别名: N-(3'-methoxy-3-biphenylyl)-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.208053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0832465
• LogD (pH = 7.4): 3.0832603
• Log P: 3.0832613
• 摩尔折射率: 131.5593 cm^3
• 极化性: 46.308563 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.59
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4