3-(3-hydroxy-1,2-oxazol-5-yl)-1-[3-(4-methylphenoxymethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 612472
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: N1(C(=O)CCc2cc(no2)O)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C19H24N2O4/c1-14-4-6-16(7-5-14)24-13-15-3-2-10-21(12-15)19(23)9-8-17-11-18(22)20-25-17/h4-7,11,15H,2-3,8-10,12-13H2,1H3,(H,20,22)
• InChIKey: OHOIWKBPDRAVHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[3-(4-methylphenoxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[3-(4-methylphenoxymethyl)piperidin-1-yl]propan-1-one
• 别名: 5-(3-{3-[(4-methylphenoxy)methyl]-1-piperidinyl}-3-oxopropyl)-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.65802
• LogD (pH = 7.4): 1.4474983
• Log P: 2.7832937
• 摩尔折射率: 95.0947 cm^3
• 极化性: 36.02774 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.21
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6