{1-[5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}methanol

• ChemBase编号: 382812
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(noc(c1)COc1cc(OC)ccc1)C(=O)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1noc(c1)COc1cccc(c1)OC
• InChI: InChI=1S/C18H22N2O5/c1-23-14-3-2-4-15(9-14)24-12-16-10-17(19-25-16)18(22)20-7-5-13(11-21)6-8-20/h2-4,9-10,13,21H,5-8,11-12H2,1H3
• InChIKey: QYYIGOKBRFVIDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[5-(3-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}methanol
• 别名: [1-({5-[(3-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.467147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.129426
• LogD (pH = 7.4): 1.129426
• Log P: 1.129426
• 摩尔折射率: 91.9586 cm^3
• 极化性: 34.789246 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: 0.6
• LOG S: -3.29
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 5