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

• ChemBase编号: 578305
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N(Cc1cn(nc1)C)C1CCCCC1)C1CCN(C(=O)C2CC2)CC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cnn(c1)C)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H32N4O2/c1-23-14-16(13-22-23)15-25(19-5-3-2-4-6-19)21(27)18-9-11-24(12-10-18)20(26)17-7-8-17/h13-14,17-19H,2-12,15H2,1H3
• InChIKey: TXUOEVMLTUSASC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-cyclopropanecarbonyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-cyclohexyl-1-cyclopropanecarbonyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
• 别名: N-cyclohexyl-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): 1.8619014
• LogD (pH = 7.4): 1.8619828
• Log P: 1.8619839
• 摩尔折射率: 116.1862 cm^3
• 极化性: 40.440548 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: 1.41
• LOG S: -3.12
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5