1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-phenylprop-2-yn-1-one

• ChemBase编号: 438974
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)C#Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nncn1C)C#Cc1ccccc1
• InChI: InChI=1S/C17H18N4O/c1-20-13-18-19-17(20)15-9-11-21(12-10-15)16(22)8-7-14-5-3-2-4-6-14/h2-6,13,15H,9-12H2,1H3
• InChIKey: UWSIMVFHGAXENQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
• IUPAC传统名: 1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
• 别名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(3-phenyl-2-propynoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3299724
• LogD (pH = 7.4): 1.3301326
• Log P: 1.3301346
• 摩尔折射率: 84.3685 cm^3
• 极化性: 31.722204 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 0.24
• LOG S: -4.85
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3