1-cyclobutanecarbonyl-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 715419
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)N(CCc2cn(nc2)C)C)CC1
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C18H28N4O2/c1-20(9-6-14-12-19-21(2)13-14)17(23)16-7-10-22(11-8-16)18(24)15-4-3-5-15/h12-13,15-16H,3-11H2,1-2H3
• InChIKey: OIONMUJUVYGNLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.33
• LOG S: -3.22
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 104.528 cm^3
• 极化性: 35.65202 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7958406
• LogD (pH = 7.4): 0.79594195
• Log P: 0.79594326