1-cycloheptyl-6-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 517956
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(CC(C(=O)NCCn2nccc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCCn1cccn1
• InChI: InChI=1S/C18H28N4O2/c23-17-9-8-15(14-22(17)16-6-3-1-2-4-7-16)18(24)19-11-13-21-12-5-10-20-21/h5,10,12,15-16H,1-4,6-9,11,13-14H2,(H,19,24)
• InChIKey: AEGISVBVIPJSJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-6-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-6-oxo-N-[2-(pyrazol-1-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-cycloheptyl-6-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.45
• LOG S: -2.86
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 103.168 cm^3
• 极化性: 35.732563 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
• Acid pKa: 15.611079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.357308
• LogD (pH = 7.4): 1.3574393
• Log P: 1.357441