N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 578804
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)C1CN(C(=O)CC1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H28N4O3/c1-5-21-13(3)15(12(2)19-21)10-18-17(23)14-6-7-16(22)20(11-14)8-9-24-4/h14H,5-11H2,1-4H3,(H,18,23)
• InChIKey: JTVNXNMALCADJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-methoxyethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.418452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32482734
• LogD (pH = 7.4): -0.32290658
• Log P: -0.32288203
• 摩尔折射率: 103.6097 cm^3
• 极化性: 35.097404 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.51
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5