1-cycloheptyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 865711
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(CC(C(=O)NCc2cn(nc2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1cnn(c1)C
• InChI: InChI=1S/C18H28N4O2/c1-21-12-14(11-20-21)10-19-18(24)15-8-9-17(23)22(13-15)16-6-4-2-3-5-7-16/h11-12,15-16H,2-10,13H2,1H3,(H,19,24)
• InChIKey: OIRSJBHVYJDLNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[(1-methylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.466878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2801123
• LogD (pH = 7.4): 1.2801923
• Log P: 1.2801932
• 摩尔折射率: 103.6916 cm^3
• 极化性: 35.65029 Å^3
• 极化表面积: 67.23 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: 0.93
• LOG S: -2.42
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4