1-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-hydroxy-4-methylpentan-1-one

• ChemBase编号: 610111
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C(=O)C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C(=O)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)F)O)C
• InChI: InChI=1S/C18H24FN3O2/c1-11(2)9-16(23)18(24)22-7-5-12(6-8-22)17-20-14-4-3-13(19)10-15(14)21-17/h3-4,10-12,16,23H,5-9H2,1-2H3,(H,20,21)
• InChIKey: PODCWDMEGZWFPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-hydroxy-4-methylpentan-1-one
• IUPAC传统名: 1-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-hydroxy-4-methylpentan-1-one
• 别名: 1-[4-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-4-methyl-1-oxo-2-pentanol

理论计算性质

JChem

• Acid pKa: 11.812187
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.032976
• LogD (pH = 7.4): 2.2409034
• Log P: 2.2444172
• 摩尔折射率: 89.4928 cm^3
• 极化性: 35.65511 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.92
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4