N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 455756
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(cn(nc1)C)C(NC(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C15H26N4O/c1-11(2)19-7-5-13(6-8-19)15(20)17-12(3)14-9-16-18(4)10-14/h9-13H,5-8H2,1-4H3,(H,17,20)
• InChIKey: DGCRNYVOHIRNDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[1-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-isopropyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.554069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3521352
• LogD (pH = 7.4): -1.0356075
• Log P: 1.0223048
• 摩尔折射率: 92.1911 cm^3
• 极化性: 31.155615 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 0.51
• LOG S: -1.67
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4