1-cyclopropanecarbonyl-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 472786
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N(C(=O)C1CCN(C(=O)C2CC2)CC1)(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)C)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C18H26N4O2/c1-20-11-13(10-19-20)12-22(16-4-5-16)18(24)15-6-8-21(9-7-15)17(23)14-2-3-14/h10-11,14-16H,2-9,12H2,1H3
• InChIKey: MGVLWHGERNVFOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: N-cyclopropyl-1-(cyclopropylcarbonyl)-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): 0.5281968
• LogD (pH = 7.4): 0.52827686
• Log P: 0.5282779
• 摩尔折射率: 102.3832 cm^3
• 极化性: 34.92919 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.67
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5