4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-[(5-methylfuran-2-yl)methyl]piperidin-4-ol

• ChemBase编号: 597992
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: n1c(cc(o1)CC1(CCN(Cc2oc(cc2)C)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C22H26N2O4/c1-16-6-7-19(27-16)15-24-10-8-22(25,9-11-24)14-20-13-21(23-28-20)17-4-3-5-18(12-17)26-2/h3-7,12-13,25H,8-11,14-15H2,1-2H3
• InChIKey: PCCHERQZNAXTBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-[(5-methylfuran-2-yl)methyl]piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-[(5-methylfuran-2-yl)methyl]piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-[(5-methyl-2-furyl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.29337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.030726105
• LogD (pH = 7.4): 1.7731133
• Log P: 2.3606627
• 摩尔折射率: 107.7801 cm^3
• 极化性: 42.2286 Å^3
• 极化表面积: 71.87 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: 2.72
• LOG S: -4.35
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5