N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-(piperidin-1-yl)butanamide

• ChemBase编号: 324310
• 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)CCCN1CCCCC1)C
• Canonical SMILES: O=C(NC(c1cnn(c1)C)C)CCCN1CCCCC1
• InChI: InChI=1S/C15H26N4O/c1-13(14-11-16-18(2)12-14)17-15(20)7-6-10-19-8-4-3-5-9-19/h11-13H,3-10H2,1-2H3,(H,17,20)
• InChIKey: JGTIXUAUSZNUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-[1-(1-methylpyrazol-4-yl)ethyl]-4-(piperidin-1-yl)butanamide
• 别名: N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.610102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3558116
• LogD (pH = 7.4): -1.071958
• Log P: 1.0298345
• 摩尔折射率: 92.3228 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6