1-(1-{3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase编号: 383997
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: C1(C(=O)N2CC(C(=O)CC(C)C)CCC2)ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)C1ON=C(C1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H27FN2O3/c1-14(2)10-19(25)16-4-3-9-24(13-16)21(26)20-12-18(23-27-20)11-15-5-7-17(22)8-6-15/h5-8,14,16,20H,3-4,9-13H2,1-2H3
• InChIKey: IPVDNCGDZIJQIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.375043
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7279584
• LogD (pH = 7.4): 3.7301917
• Log P: 3.73022
• 摩尔折射率: 100.5784 cm^3
• 极化性: 38.87893 Å^3
• 极化表面积: 58.97 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: 4.73
• LOG S: -3.46
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 5