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

• ChemBase编号: 400513
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)N(CCc2c[nH]nc2)C)CC1
• Canonical SMILES: O=C(N(CCc1c[nH]nc1)C)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C17H26N4O2/c1-20(8-5-13-11-18-19-12-13)16(22)15-6-9-21(10-7-15)17(23)14-3-2-4-14/h11-12,14-15H,2-10H2,1H3,(H,18,19)
• InChIKey: LBOJLLCLIZWKLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6721256
• LogD (pH = 7.4): 0.67226535
• Log P: 0.67226714
• 摩尔折射率: 89.312 cm^3
• 极化性: 33.894417 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.93
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5