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

• ChemBase编号: 459678
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)C1CCN(C(=O)C)CC1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)C1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C17H28N4O2/c1-5-8-21-13(3)16(12(2)19-21)11-18-17(23)15-6-9-20(10-7-15)14(4)22/h15H,5-11H2,1-4H3,(H,18,23)
• InChIKey: RDRZLNAOEBUHHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-acetyl-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-acetyl-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.542697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26756865
• LogD (pH = 7.4): 0.2694785
• Log P: 0.2695029
• 摩尔折射率: 101.8899 cm^3
• 极化性: 34.379185 Å^3
• 极化表面积: 67.23 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: 0.67
• LOG S: -2.11
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5