2-{4-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 662547
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(n[nH]c1C1CCN(C(=O)c2ncccc2)CC1)C1COCC1
• Canonical SMILES: O=C(c1ccccn1)N1CCC(CC1)c1[nH]nc(n1)C1COCC1
• InChI: InChI=1S/C17H21N5O2/c23-17(14-3-1-2-7-18-14)22-8-4-12(5-9-22)15-19-16(21-20-15)13-6-10-24-11-13/h1-3,7,12-13H,4-6,8-11H2,(H,19,20,21)
• InChIKey: ONJCRVHVANLWPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-{4-[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• 别名: 2-({4-[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}carbonyl)pyridine

理论计算性质

JChem

• Acid pKa: 7.909736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.006045
• LogD (pH = 7.4): 0.89450985
• Log P: 1.0077627
• 摩尔折射率: 90.1194 cm^3
• 极化性: 33.55627 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.15
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 3