1-cyclopropyl-6-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 457355
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(CC(C(=O)NCCc2cn(nc2)c2ccccc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c25-19-9-6-16(14-23(19)17-7-8-17)20(26)21-11-10-15-12-22-24(13-15)18-4-2-1-3-5-18/h1-5,12-13,16-17H,6-11,14H2,(H,21,26)
• InChIKey: YJPUDBYPISPFMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-6-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-6-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-cyclopropyl-6-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.601619
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4484982
• LogD (pH = 7.4): 1.4485377
• Log P: 1.4485382
• 摩尔折射率: 99.5009 cm^3
• 极化性: 38.618874 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -4.01
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6