N-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-1-(2-methoxyacetyl)piperidine-4-carboxamide

• ChemBase编号: 354085
• 分子式: C19H22FN3O4
• 平均质量: 375.3940832
• 单一同位素质量: 375.15943442
• SMILES: n1c(cc(o1)CNC(=O)C1CCN(C(=O)COC)CC1)c1cc(F)ccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCc1onc(c1)c1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O4/c1-26-12-18(24)23-7-5-13(6-8-23)19(25)21-11-16-10-17(22-27-16)14-3-2-4-15(20)9-14/h2-4,9-10,13H,5-8,11-12H2,1H3,(H,21,25)
• InChIKey: QKMZCFGVWWCDPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-1-(2-methoxyacetyl)piperidine-4-carboxamide
• IUPAC传统名: N-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-1-(2-methoxyacetyl)piperidine-4-carboxamide
• 别名: N-{[3-(3-fluorophenyl)-5-isoxazolyl]methyl}-1-(methoxyacetyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.99229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9175832
• LogD (pH = 7.4): 0.91758263
• Log P: 0.91758364
• 摩尔折射率: 96.7262 cm^3
• 极化性: 37.767986 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.31
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6