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

• ChemBase编号: 486164
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(cn(nc1)C)C(NC(=O)C1CCN(C(=O)C2CCC2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C17H26N4O2/c1-12(15-10-18-20(2)11-15)19-16(22)13-6-8-21(9-7-13)17(23)14-4-3-5-14/h10-14H,3-9H2,1-2H3,(H,19,22)
• InChIKey: XTWYLYPBBQZQFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.334598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70010376
• LogD (pH = 7.4): 0.70018
• Log P: 0.700181
• 摩尔折射率: 99.2951 cm^3
• 极化性: 33.813404 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: -0.03
• LOG S: -2.81
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4