1-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-3-(2-fluorophenoxymethyl)piperidine

• ChemBase编号: 342625
• 分子式: C23H25FN2O3
• 平均质量: 396.4546032
• 单一同位素质量: 396.18492089
• SMILES: C1(C(=O)N2CC(COc3c(F)cccc3)CCC2)ON=C(C1)Cc1ccccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1ccccc1)N1CCCC(C1)COc1ccccc1F
• InChI: InChI=1S/C23H25FN2O3/c24-20-10-4-5-11-21(20)28-16-18-9-6-12-26(15-18)23(27)22-14-19(25-29-22)13-17-7-2-1-3-8-17/h1-5,7-8,10-11,18,22H,6,9,12-16H2
• InChIKey: ZEFVLJGNROESLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-3-(2-fluorophenoxymethyl)piperidine
• IUPAC传统名: 1-(3-benzyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-3-(2-fluorophenoxymethyl)piperidine
• 别名: 1-[(3-benzyl-4,5-dihydro-5-isoxazolyl)carbonyl]-3-[(2-fluorophenoxy)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 15.377975
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8896575
• LogD (pH = 7.4): 3.893769
• Log P: 3.8938217
• 摩尔折射率: 107.7263 cm^3
• 极化性: 41.692154 Å^3
• 极化表面积: 51.13 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: 4.85
• LOG S: -4.33
• 极化表面积: 51.13 Å^2
• 可自由旋转的化学键: 6