1-(3-methyl-1H-pyrazole-4-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 446095
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(c4cc(ccc4)C)ccc3)CCC2)c(n[nH]c1)C
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)NC(=O)C1CCCN(C1)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C24H26N4O2/c1-16-6-3-7-18(12-16)19-8-4-10-21(13-19)26-23(29)20-9-5-11-28(15-20)24(30)22-14-25-27-17(22)2/h3-4,6-8,10,12-14,20H,5,9,11,15H2,1-2H3,(H,25,27)(H,26,29)
• InChIKey: FRWSYNDEDLRVFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1H-pyrazole-4-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(3-methyl-1H-pyrazole-4-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• 别名: N-(3'-methyl-3-biphenylyl)-1-[(3-methyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.727104
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5305574
• LogD (pH = 7.4): 3.5307364
• Log P: 3.530759
• 摩尔折射率: 119.8913 cm^3
• 极化性: 45.56244 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.03
• LOG S: -6.79
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4