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

• ChemBase编号: 438474
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: N1(C(=O)CCc2cc(no2)O)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C17H20FN3O3/c18-12-3-1-4-13(9-12)19-14-5-2-8-21(11-14)17(23)7-6-15-10-16(22)20-24-15/h1,3-4,9-10,14,19H,2,5-8,11H2,(H,20,22)
• InChIKey: BLYBUJIGADQGFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.975116
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8660392
• LogD (pH = 7.4): 0.66486937
• Log P: 1.9982691
• 摩尔折射率: 89.0605 cm^3
• 极化性: 32.61142 Å^3
• 极化表面积: 78.6 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: 2
• Log P: 2.1
• LOG S: -3.42
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 5