1-benzyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxamide

• ChemBase编号: 696001
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)C1N(Cc2ccccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1Cc1ccccc1)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H21N5O2/c22-15(17-10-14-18-16(23)20-19-14)13-8-4-5-9-21(13)11-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,17,22)(H2,18,19,20,23)
• InChIKey: QUFFEWBLDLLWIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxamide
• IUPAC传统名: 1-benzyl-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxamide
• 别名: 1-benzyl-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.491597
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1726687
• LogD (pH = 7.4): 0.49812648
• Log P: 0.70778894
• 摩尔折射率: 85.898 cm^3
• 极化性: 33.108704 Å^3
• 极化表面积: 85.83 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: 3
• Log P: -0.3
• LOG S: -2.55
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 5