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

• ChemBase编号: 316451
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N(C(=O)C1CCN(C(=O)C2CCC2)CC1)(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)C1CCN(CC1)C(=O)C1CCC1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H32N4O2/c1-15(2)12-24(14-16-11-21-22(3)13-16)20(26)18-7-9-23(10-8-18)19(25)17-5-4-6-17/h11,13,15,17-18H,4-10,12,14H2,1-3H3
• InChIKey: PYCYQJWWJOLHQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7515033
• LogD (pH = 7.4): 1.7515842
• Log P: 1.7515852
• 摩尔折射率: 113.5172 cm^3
• 极化性: 39.325863 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.96
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6