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

• ChemBase编号: 360911
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(c([nH]nc1C)C)CC(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H26N4O/c1-11-14(12(2)18-17-11)9-15(20)16-7-6-13-5-4-8-19(3)10-13/h13H,4-10H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: HGYSWTOLSAPJRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.036202
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.766842
• LogD (pH = 7.4): -1.4064847
• Log P: 0.5948186
• 摩尔折射率: 82.3832 cm^3
• 极化性: 31.078754 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 0.79
• LOG S: -1.91
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5