2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase编号: 863916
• 分子式: C19H20FN3O3
• 平均质量: 357.3788032
• 单一同位素质量: 357.14886974
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2cc(=O)c(co2)OC)CCCC1
• Canonical SMILES: COc1coc(cc1=O)CN1CCCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H20FN3O3/c1-25-18-11-26-13(9-17(18)24)10-23-7-3-2-4-16(23)19-21-14-6-5-12(20)8-15(14)22-19/h5-6,8-9,11,16H,2-4,7,10H2,1H3,(H,21,22)
• InChIKey: CVZGURDWASYWOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.477254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.309714
• LogD (pH = 7.4): 2.6045182
• Log P: 2.610014
• 摩尔折射率: 96.6975 cm^3
• 极化性: 37.444916 Å^3
• 极化表面积: 67.45 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: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.04
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4