1-cyclopentanecarbonyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 423408
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)N(CCc2c[nH]nc2)C)CC1
• Canonical SMILES: O=C(N(CCc1c[nH]nc1)C)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C18H28N4O2/c1-21(9-6-14-12-19-20-13-14)17(23)16-7-10-22(11-8-16)18(24)15-4-2-3-5-15/h12-13,15-16H,2-11H2,1H3,(H,19,20)
• InChIKey: LBLAAQVCQASMAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.295594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1166939
• LogD (pH = 7.4): 1.116834
• Log P: 1.1168358
• 摩尔折射率: 93.913 cm^3
• 极化性: 35.731228 Å^3
• 极化表面积: 69.3 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: 1.04
• LOG S: -2.51
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5