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

• ChemBase编号: 424844
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1(c(cc(n1)C)CNC(=O)C1CCN(CC1)C(C)C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCc1cc(nn1C)C
• InChI: InChI=1S/C15H26N4O/c1-11(2)19-7-5-13(6-8-19)15(20)16-10-14-9-12(3)17-18(14)4/h9,11,13H,5-8,10H2,1-4H3,(H,16,20)
• InChIKey: MCURBFFPWPQKIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.613033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.71811
• LogD (pH = 7.4): -1.400821
• Log P: 0.65710104
• 摩尔折射率: 92.2413 cm^3
• 极化性: 31.076712 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: 0.62
• LOG S: -1.76
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4