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

• ChemBase编号: 315945
• 分子式: C22H28N2O5
• 平均质量: 400.46812
• 单一同位素质量: 400.19982201
• SMILES: C1(C(=O)N2CC(C(=O)CC(C)C)CCC2)ON=C(C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)C1ON=C(C1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H28N2O5/c1-14(2)8-18(25)16-4-3-7-24(12-16)22(26)21-11-17(23-29-21)9-15-5-6-19-20(10-15)28-13-27-19/h5-6,10,14,16,21H,3-4,7-9,11-13H2,1-2H3
• InChIKey: PLOIDCYSIKCPMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• 别名: 1-(1-{[3-(1,3-benzodioxol-5-ylmethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.208311
• LogD (pH = 7.4): 3.2107208
• Log P: 3.2107518
• 摩尔折射率: 106.1289 cm^3
• 极化性: 41.692368 Å^3
• 极化表面积: 77.43 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: 6
• 质子供体: 0
• Log P: 4.16
• LOG S: -2.33
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 5