1-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

• ChemBase编号: 374375
• 分子式: C18H21FN2O3
• 平均质量: 332.3693432
• 单一同位素质量: 332.15362076
• SMILES: n1c(cc(o1)CCC(=O)N1CCC(Cc2c(F)cccc2)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1F)CCc1onc(c1)O
• InChI: InChI=1S/C18H21FN2O3/c19-16-4-2-1-3-14(16)11-13-7-9-21(10-8-13)18(23)6-5-15-12-17(22)20-24-15/h1-4,12-13H,5-11H2,(H,20,22)
• InChIKey: WSWGTBLHKGGHGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• IUPAC传统名: 1-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
• 别名: 5-{3-[4-(2-fluorobenzyl)-1-piperidinyl]-3-oxopropyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.84869
• LogD (pH = 7.4): 1.6381681
• Log P: 2.9739633
• 摩尔折射率: 88.9531 cm^3
• 极化性: 33.205914 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.17
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5