3-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 611889
• 分子式: C17H19FN6O2
• 平均质量: 358.3701632
• 单一同位素质量: 358.1553521
• SMILES: c1(nc(no1)CN1C(c2nc3c([nH]2)ccc(c3)F)CCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H19FN6O2/c1-19-16(25)17-22-14(23-26-17)9-24-7-3-2-4-13(24)15-20-11-6-5-10(18)8-12(11)21-15/h5-6,8,13H,2-4,7,9H2,1H3,(H,19,25)(H,20,21)
• InChIKey: XSXZTYRXASIZFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.238121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8153101
• LogD (pH = 7.4): 1.9374821
• Log P: 1.9393541
• 摩尔折射率: 93.1336 cm^3
• 极化性: 35.597168 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: 1.79
• LOG S: -3.34
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 4