1-[2-(3-fluorophenyl)ethyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 462256
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: N1(C(=O)CCC(C(=O)NCc2onc(c2)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCc1onc(c1)C
• InChI: InChI=1S/C19H22FN3O3/c1-13-9-17(26-22-13)11-21-19(25)15-5-6-18(24)23(12-15)8-7-14-3-2-4-16(20)10-14/h2-4,9-10,15H,5-8,11-12H2,1H3,(H,21,25)
• InChIKey: AFIZBNGRFQGMCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-N-[(3-methyl-5-isoxazolyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.768863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1802424
• LogD (pH = 7.4): 1.1802453
• Log P: 1.180247
• 摩尔折射率: 94.668 cm^3
• 极化性: 35.659653 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.65
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6