N-(1H-1,3-benzodiazol-2-yl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetamide

• ChemBase编号: 832118
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CN1C(c2nc(no2)C)CCCC1
• Canonical SMILES: Cc1noc(n1)C1CCCCN1CC(=O)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H20N6O2/c1-11-18-16(25-22-11)14-8-4-5-9-23(14)10-15(24)21-17-19-12-6-2-3-7-13(12)20-17/h2-3,6-7,14H,4-5,8-10H2,1H3,(H2,19,20,21,24)
• InChIKey: ZFYZNKTYQWOWFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-yl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-yl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetamide
• 别名: N-1H-benzimidazol-2-yl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.552785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0597076
• LogD (pH = 7.4): 2.3932369
• Log P: 2.402666
• 摩尔折射率: 93.8012 cm^3
• 极化性: 36.005802 Å^3
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.46
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 4