1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-N-(4-fluorophenyl)piperidin-3-amine

• ChemBase编号: 531716
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C18H20FN3O2/c19-13-5-7-14(8-6-13)20-15-2-1-9-22(11-15)18(23)16-10-17(24-21-16)12-3-4-12/h5-8,10,12,15,20H,1-4,9,11H2
• InChIKey: KGKPSFARHJWZGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-N-(4-fluorophenyl)piperidin-3-amine
• IUPAC传统名: 1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-N-(4-fluorophenyl)piperidin-3-amine
• 别名: 1-[(5-cyclopropyl-3-isoxazolyl)carbonyl]-N-(4-fluorophenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.468909
• LogD (pH = 7.4): 2.5269375
• Log P: 2.52773
• 摩尔折射率: 90.0533 cm^3
• 极化性: 32.80505 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 2.66
• LOG S: -5.44
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4