3-{[4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}benzonitrile

• ChemBase编号: 863878
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2cc(C#N)ccc2)CC1)c1ccccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C21H21N5O/c22-14-16-5-4-6-17(13-16)15-25-11-9-18(10-12-25)20-23-24-21(27)26(20)19-7-2-1-3-8-19/h1-8,13,18H,9-12,15H2,(H,24,27)
• InChIKey: HPLRZFJKEVAGME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}benzonitrile
• 别名: 3-{[4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 9.692074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5626177
• LogD (pH = 7.4): 2.3175642
• Log P: 3.1808846
• 摩尔折射率: 103.9004 cm^3
• 极化性: 39.605396 Å^3
• 极化表面积: 71.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.31
• 极化表面积: 77.71 Å^2
• 可自由旋转的化学键: 4