1-(cyclohexylmethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 319453
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2cn(nc2)C)CC(C)C)C1)CC1CCCCC1
• Canonical SMILES: CC(CN(C(=O)C1CCC(=O)N(C1)CC1CCCCC1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C22H36N4O2/c1-17(2)12-26(15-19-11-23-24(3)13-19)22(28)20-9-10-21(27)25(16-20)14-18-7-5-4-6-8-18/h11,13,17-18,20H,4-10,12,14-16H2,1-3H3
• InChIKey: JEXMKZWYOZHCFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.618535
• LogD (pH = 7.4): 2.6186156
• Log P: 2.6186166
• 摩尔折射率: 122.4623 cm^3
• 极化性: 43.004253 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.25
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7