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

• ChemBase编号: 820144
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: c1(C(=O)N2CC(C(=O)Nc3ccc(c4cc(OC)ccc4)cc3)CCC2)c(n[nH]c1)C
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C24H26N4O3/c1-16-22(14-25-27-16)24(30)28-12-4-6-19(15-28)23(29)26-20-10-8-17(9-11-20)18-5-3-7-21(13-18)31-2/h3,5,7-11,13-14,19H,4,6,12,15H2,1-2H3,(H,25,27)(H,26,29)
• InChIKey: LWUDQMVYRNXHSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.727727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.859465
• LogD (pH = 7.4): 2.8596437
• Log P: 2.8596666
• 摩尔折射率: 121.3133 cm^3
• 极化性: 46.306713 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: 3.48
• LOG S: -6.03
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4