N,N-diethyl-1-{3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidine-4-carboxamide

• ChemBase编号: 415352
• 分子式: C21H28FN3O3
• 平均质量: 389.4637232
• 单一同位素质量: 389.21146999
• SMILES: C1(C(=O)N2CCC(C(=O)N(CC)CC)CC2)ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C(=O)C1ON=C(C1)Cc1ccc(cc1)F)CC
• InChI: InChI=1S/C21H28FN3O3/c1-3-24(4-2)20(26)16-9-11-25(12-10-16)21(27)19-14-18(23-28-19)13-15-5-7-17(22)8-6-15/h5-8,16,19H,3-4,9-14H2,1-2H3
• InChIKey: YUQQAEYGXJTPTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidine-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-{3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidine-4-carboxamide
• 别名: N,N-diethyl-1-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.380575
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1647778
• LogD (pH = 7.4): 2.1665661
• Log P: 2.166589
• 摩尔折射率: 104.5176 cm^3
• 极化性: 40.03016 Å^3
• 极化表面积: 62.21 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: 0
• Log P: 2.49
• LOG S: -2.33
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 4