1-[4-(benzyloxy)piperidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase编号: 430242
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(CC(=O)N2CCC(CC2)OCc2ccccc2)c(onc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C19H24N2O3/c1-14-18(15(2)24-20-14)12-19(22)21-10-8-17(9-11-21)23-13-16-6-4-3-5-7-16/h3-7,17H,8-13H2,1-2H3
• InChIKey: AFGBEWPYJUEOMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(benzyloxy)piperidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(benzyloxy)piperidin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: 4-(benzyloxy)-1-[(3,5-dimethyl-4-isoxazolyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6324922
• LogD (pH = 7.4): 1.6325392
• Log P: 1.6325397
• 摩尔折射率: 93.2525 cm^3
• 极化性: 35.333458 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.69
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5