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

• ChemBase编号: 739071
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2c(C#N)cccc2)CC1)Cc1ccccc1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C22H23N5O/c23-14-19-8-4-5-9-20(19)16-26-12-10-18(11-13-26)21-24-25-22(28)27(21)15-17-6-2-1-3-7-17/h1-9,18H,10-13,15-16H2,(H,25,28)
• InChIKey: AJIGDFXYIXTDTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.500952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2209603
• LogD (pH = 7.4): 2.9405544
• Log P: 3.4554858
• 摩尔折射率: 108.7354 cm^3
• 极化性: 41.462914 Å^3
• 极化表面积: 71.73 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.44
• 极化表面积: 77.71 Å^2
• 可自由旋转的化学键: 5