N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(4-methylpentanoyl)piperidine-2-carboxamide

• ChemBase编号: 349762
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)CCC(C)C)CCCC2)cc1
• Canonical SMILES: CC(CCC(=O)N1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C23H32N4O2/c1-16(2)8-13-22(28)26-14-6-5-7-21(26)23(29)24-19-9-11-20(12-10-19)27-18(4)15-17(3)25-27/h9-12,15-16,21H,5-8,13-14H2,1-4H3,(H,24,29)
• InChIKey: PMKHFEZQVHBNHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(4-methylpentanoyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(4-methylpentanoyl)piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(4-methylpentanoyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.352375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6837988
• LogD (pH = 7.4): 3.685097
• Log P: 3.6851137
• 摩尔折射率: 116.9889 cm^3
• 极化性: 44.702675 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.41
• LOG S: -6.72
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5