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

• ChemBase编号: 479040
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: n1c(cc(o1)CC1(CCN(Cc2c(cc(cc2)OC)O)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCC(CC1)(O)Cc1onc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C24H28N2O5/c1-29-19-5-3-4-17(12-19)22-13-21(31-25-22)15-24(28)8-10-26(11-9-24)16-18-6-7-20(30-2)14-23(18)27/h3-7,12-14,27-28H,8-11,15-16H2,1-2H3
• InChIKey: FDDZTXWUJRYTAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.059201
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.17187074
• LogD (pH = 7.4): 1.544205
• Log P: 1.9992691
• 摩尔折射率: 118.6836 cm^3
• 极化性: 46.72066 Å^3
• 极化表面积: 88.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.42
• LOG S: -4.03
• 极化表面积: 88.19 Å^2
• 可自由旋转的化学键: 5