N-[2-(3-methoxyphenyl)phenyl]-1-(1H-pyrazole-3-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 674973
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3c(c4cc(OC)ccc4)cccc3)CC2)n[nH]cc1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C23H24N4O3/c1-30-18-6-4-5-17(15-18)19-7-2-3-8-20(19)25-22(28)16-10-13-27(14-11-16)23(29)21-9-12-24-26-21/h2-9,12,15-16H,10-11,13-14H2,1H3,(H,24,26)(H,25,28)
• InChIKey: JZBVYSLBUHHMIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)phenyl]-1-(1H-pyrazole-3-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)phenyl]-1-(1H-pyrazole-3-carbonyl)piperidine-4-carboxamide
• 别名: N-(3'-methoxybiphenyl-2-yl)-1-(1H-pyrazol-3-ylcarbonyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.322056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9582307
• LogD (pH = 7.4): 2.9577236
• Log P: 2.9582393
• 摩尔折射率: 116.5038 cm^3
• 极化性: 44.552372 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.48
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5