5-methyl-1-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-5-phenylpiperidin-2-one

• ChemBase编号: 668140
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: [nH]1c(n[nH]c1=O)CN1C(=O)CCC(C1)(c1ccccc1)C
• Canonical SMILES: O=C1CCC(CN1Cc1n[nH]c(=O)[nH]1)(C)c1ccccc1
• InChI: InChI=1S/C15H18N4O2/c1-15(11-5-3-2-4-6-11)8-7-13(20)19(10-15)9-12-16-14(21)18-17-12/h2-6H,7-10H2,1H3,(H2,16,17,18,21)
• InChIKey: XOTINCKYVVZRFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-5-phenylpiperidin-2-one
• IUPAC传统名: 5-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-5-phenylpiperidin-2-one
• 别名: 5-methyl-1-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-5-phenylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 8.410499
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1063904
• LogD (pH = 7.4): 1.0696106
• Log P: 1.1068836
• 摩尔折射率: 77.3268 cm^3
• 极化性: 29.744642 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.52
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3