1-cyclopentanecarbonyl-N-[(5-methylpyrazin-2-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 321886
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCc2ncc(nc2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCc1ncc(nc1)C
• InChI: InChI=1S/C18H26N4O2/c1-13-10-20-16(11-19-13)12-21-17(23)14-6-8-22(9-7-14)18(24)15-4-2-3-5-15/h10-11,14-15H,2-9,12H2,1H3,(H,21,23)
• InChIKey: UAHKQHMEZVVADG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[(5-methylpyrazin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[(5-methylpyrazin-2-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-[(5-methyl-2-pyrazinyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.023835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07779582
• LogD (pH = 7.4): 0.07781148
• Log P: 0.07781178
• 摩尔折射率: 90.3294 cm^3
• 极化性: 35.21353 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.09
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4