1-{3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-3-methylpiperidine

• ChemBase编号: 334385
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: C1(C(=O)N2CC(CCC2)C)ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: CC1CCCN(C1)C(=O)C1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H21FN2O2/c1-12-3-2-8-20(11-12)17(21)16-10-15(19-22-16)9-13-4-6-14(18)7-5-13/h4-7,12,16H,2-3,8-11H2,1H3
• InChIKey: PJGUCNCLZXHRPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3787565
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9514275
• LogD (pH = 7.4): 2.9547493
• Log P: 2.954792
• 摩尔折射率: 81.6365 cm^3
• 极化性: 31.434006 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.08
• LOG S: -2.95
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 3