2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 560331
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)N1CCC(c2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)C(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H17N5O2/c1-10-17-14(20-23-10)11-6-8-21(9-7-11)16(22)15-18-12-4-2-3-5-13(12)19-15/h2-5,11H,6-9H2,1H3,(H,18,19)
• InChIKey: RRROMHRAOLSLNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• 别名: 2-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]carbonyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 8.787693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7010331
• LogD (pH = 7.4): 1.6864694
• Log P: 1.7014041
• 摩尔折射率: 84.7949 cm^3
• 极化性: 32.44648 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.13
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 2