1-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase编号: 471334
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)N2CC(C(=O)CCc3ccccc3)CCC2)ncoc1C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ncoc1C)CCc1ccccc1
• InChI: InChI=1S/C19H22N2O3/c1-14-18(20-13-24-14)19(23)21-11-5-8-16(12-21)17(22)10-9-15-6-3-2-4-7-15/h2-4,6-7,13,16H,5,8-12H2,1H3
• InChIKey: IPYNOLPVVZMWHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• 别名: 1-{1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.680216
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6360934
• LogD (pH = 7.4): 2.6360934
• Log P: 2.6360934
• 摩尔折射率: 91.5188 cm^3
• 极化性: 34.595745 Å^3
• 极化表面积: 63.41 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: 0.79
• LOG S: -2.25
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5