5-methyl-5-phenyl-1-[3-(1H-1,2,3-triazol-1-yl)propyl]piperidin-2-one

• ChemBase编号: 334969
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1nccn1CCCN1C(=O)CCC(C1)(c1ccccc1)C
• Canonical SMILES: O=C1CCC(CN1CCCn1nncc1)(C)c1ccccc1
• InChI: InChI=1S/C17H22N4O/c1-17(15-6-3-2-4-7-15)9-8-16(22)20(14-17)11-5-12-21-13-10-18-19-21/h2-4,6-7,10,13H,5,8-9,11-12,14H2,1H3
• InChIKey: QYHBPDQTAQKXDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-phenyl-1-[3-(1H-1,2,3-triazol-1-yl)propyl]piperidin-2-one
• IUPAC传统名: 5-methyl-5-phenyl-1-[3-(1,2,3-triazol-1-yl)propyl]piperidin-2-one
• 别名: 5-methyl-5-phenyl-1-[3-(1H-1,2,3-triazol-1-yl)propyl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8740702
• LogD (pH = 7.4): 1.8740778
• Log P: 1.8740779
• 摩尔折射率: 96.9351 cm^3
• 极化性: 32.903793 Å^3
• 极化表面积: 51.02 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: 2.23
• LOG S: -3.58
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5