1-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-5-methyl-5-phenylpiperidin-2-one

• ChemBase编号: 858866
• 分子式: C20H20FN3O
• 平均质量: 337.3907032
• 单一同位素质量: 337.1590405
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)Cc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C20H20FN3O/c1-20(14-5-3-2-4-6-14)10-9-19(25)24(13-20)12-18-22-16-8-7-15(21)11-17(16)23-18/h2-8,11H,9-10,12-13H2,1H3,(H,22,23)
• InChIKey: LNWMZOJERVNRSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-5-methyl-5-phenylpiperidin-2-one
• IUPAC传统名: 1-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-5-methyl-5-phenylpiperidin-2-one
• 别名: 1-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-5-methyl-5-phenylpiperidin-2-one

理论计算性质

JChem

• Acid pKa: 11.545716
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.065259
• LogD (pH = 7.4): 3.1901124
• Log P: 3.1920128
• 摩尔折射率: 93.7868 cm^3
• 极化性: 37.254265 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.75
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3