N-methyl-2-(2-oxopiperidin-1-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 475609
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1(ncc(c1)CN(C(=O)CN1C(=O)CCCC1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1)C)CN1CCCCC1=O
• InChI: InChI=1S/C18H22N4O2/c1-20(18(24)14-21-10-6-5-9-17(21)23)12-15-11-19-22(13-15)16-7-3-2-4-8-16/h2-4,7-8,11,13H,5-6,9-10,12,14H2,1H3
• InChIKey: JOLCSGYDIXEYKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxopiperidin-1-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(2-oxopiperidin-1-yl)-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
• 别名: N-methyl-2-(2-oxo-1-piperidinyl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.464909
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0172886
• LogD (pH = 7.4): 1.0173194
• Log P: 1.0173199
• 摩尔折射率: 92.4301 cm^3
• 极化性: 35.662605 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: 1.11
• LOG S: -2.53
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5