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

• ChemBase编号: 621939
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1c([nH]cc1C)CN(C(=O)C1CCN(C(=O)C2CCCC2)CC1)C
• Canonical SMILES: CN(C(=O)C1CCN(CC1)C(=O)C1CCCC1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C18H28N4O2/c1-13-11-19-16(20-13)12-21(2)17(23)15-7-9-22(10-8-15)18(24)14-5-3-4-6-14/h11,14-15H,3-10,12H2,1-2H3,(H,19,20)
• InChIKey: PYEBYJHTTJQMQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.018426657
• LogD (pH = 7.4): 0.59084153
• Log P: 0.61005723
• 摩尔折射率: 92.3439 cm^3
• 极化性: 35.662502 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.27
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4