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

• ChemBase编号: 567436
• 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)n(ncc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccnn1C)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C24H26N4O2/c1-17-6-3-7-18(14-17)19-8-4-10-21(15-19)26-23(29)20-9-5-13-28(16-20)24(30)22-11-12-25-27(22)2/h3-4,6-8,10-12,14-15,20H,5,9,13,16H2,1-2H3,(H,26,29)
• InChIKey: JHSLBDITZPNZIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.834158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4430513
• LogD (pH = 7.4): 3.443066
• Log P: 3.4430661
• 摩尔折射率: 130.3933 cm^3
• 极化性: 45.563354 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -6.71
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4