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

• ChemBase编号: 344928
• 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)NCCn2ncc(c2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCCn1ncc(c1)C
• InChI: InChI=1S/C18H28N4O2/c1-14-12-20-22(13-14)11-8-19-17(23)15-6-9-21(10-7-15)18(24)16-4-2-3-5-16/h12-13,15-16H,2-11H2,1H3,(H,19,23)
• InChIKey: IISWUVUTYWIZEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.648645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.318722
• LogD (pH = 7.4): 1.3188423
• Log P: 1.3188437
• 摩尔折射率: 103.9949 cm^3
• 极化性: 35.656456 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: 1.16
• LOG S: -2.62
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5