1-{1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 690828
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: C(=O)(N1CC(N2C(=O)CCC2)CCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C18H21N5O2/c24-16-8-4-10-23(16)13-5-3-9-22(11-13)18(25)15-7-2-1-6-14(15)17-19-12-20-21-17/h1-2,6-7,12-13H,3-5,8-11H2,(H,19,20,21)
• InChIKey: XXGYNTROKHSKHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-{1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 8.823644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1424291
• LogD (pH = 7.4): 1.1269009
• Log P: 1.1426708
• 摩尔折射率: 105.5992 cm^3
• 极化性: 35.704296 Å^3
• 极化表面积: 82.19 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: 1
• Log P: -0.87
• LOG S: -2.24
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3