1-cyclopropanecarbonyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 568391
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C(=O)(N1CCC(C(=O)N(CCCc2cn(nc2)C)C)CC1)C1CC1
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C18H28N4O2/c1-20(9-3-4-14-12-19-21(2)13-14)17(23)16-7-10-22(11-8-16)18(24)15-5-6-15/h12-13,15-16H,3-11H2,1-2H3
• InChIKey: AHBRYKXMBCXNOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.79583865
• LogD (pH = 7.4): 0.7959419
• Log P: 0.79594326
• 摩尔折射率: 104.528 cm^3
• 极化性: 35.65217 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: 0.19
• LOG S: -3.1
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6