{1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-3-methylpiperidin-3-yl}methanol

• ChemBase编号: 339565
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N1CC(CO)(CCC1)C
• Canonical SMILES: OCC1(C)CCCN(C1)C(=O)c1coc(n1)COc1ccc(cc1)OC
• InChI: InChI=1S/C19H24N2O5/c1-19(13-22)8-3-9-21(12-19)18(23)16-10-26-17(20-16)11-25-15-6-4-14(24-2)5-7-15/h4-7,10,22H,3,8-9,11-13H2,1-2H3
• InChIKey: ONPCQHHLNIQBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-3-methylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-3-methylpiperidin-3-yl}methanol
• 别名: [1-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-3-methylpiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.0789175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3938457
• LogD (pH = 7.4): 1.3938457
• Log P: 1.3938457
• 摩尔折射率: 94.9196 cm^3
• 极化性: 36.61515 Å^3
• 极化表面积: 85.03 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: 1
• Log P: -0.07
• LOG S: -3.08
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 6