1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxamide

• ChemBase编号: 492060
• 分子式: C17H18FN3O4
• 平均质量: 347.3409232
• 单一同位素质量: 347.12813429
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C17H18FN3O4/c18-12-4-1-5-13(7-12)24-10-15-20-14(9-25-15)17(23)21-6-2-3-11(8-21)16(19)22/h1,4-5,7,9,11H,2-3,6,8,10H2,(H2,19,22)
• InChIKey: AXXGJKMPPBNQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxamide
• 别名: 1-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.089653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80372566
• LogD (pH = 7.4): 0.8037257
• Log P: 0.80372566
• 摩尔折射率: 85.9365 cm^3
• 极化性: 32.612137 Å^3
• 极化表面积: 98.66 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: -1.18
• LOG S: -2.04
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5