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

• ChemBase编号: 511174
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(CC(C(=O)N(Cc2cn(nc2)c2ccccc2)C)CCC1=O)C1CC1
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1)C)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C20H24N4O2/c1-22(12-15-11-21-24(13-15)18-5-3-2-4-6-18)20(26)16-7-10-19(25)23(14-16)17-8-9-17/h2-6,11,13,16-17H,7-10,12,14H2,1H3
• InChIKey: KQAOZGOXRIKXOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3835216
• LogD (pH = 7.4): 1.3835527
• Log P: 1.383553
• 摩尔折射率: 99.6426 cm^3
• 极化性: 38.617065 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: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.87
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5