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

• ChemBase编号: 855863
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: n1c(cc(o1)CCC(=O)N1CCN(Cc2cc(F)ccc2)CC1)O
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C17H20FN3O3/c18-14-3-1-2-13(10-14)12-20-6-8-21(9-7-20)17(23)5-4-15-11-16(22)19-24-15/h1-3,10-11H,4-9,12H2,(H,19,22)
• InChIKey: YNGBSGCQMOMYEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.8118534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8790282
• LogD (pH = 7.4): 0.5078145
• Log P: 1.084694
• 摩尔折射率: 88.2292 cm^3
• 极化性: 32.974533 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.84
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5