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

• ChemBase编号: 601971
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(N1CCC(C(=O)N(CCc2cn(nc2)C)C)CC1)C1CC1
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C17H26N4O2/c1-19(8-5-13-11-18-20(2)12-13)16(22)15-6-9-21(10-7-15)17(23)14-3-4-14/h11-12,14-15H,3-10H2,1-2H3
• InChIKey: YAPHRTWBFPOVFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3512721
• LogD (pH = 7.4): 0.35137329
• Log P: 0.35137457
• 摩尔折射率: 99.927 cm^3
• 极化性: 33.8155 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: -0.24
• LOG S: -2.63
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5