N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase编号: 338961
• 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)CC1CCN(CC1)CC)C
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C15H26N4O/c1-4-19-7-5-13(6-8-19)10-15(20)16-11-14-9-12(2)17-18(14)3/h9,13H,4-8,10-11H2,1-3H3,(H,16,20)
• InChIKey: CFKWDNDLJIIVTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(1-ethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.665387
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7961278
• LogD (pH = 7.4): -1.2250355
• Log P: 0.42912745
• 摩尔折射率: 92.3976 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.7
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5