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

• ChemBase编号: 854047
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: n1c(cc(o1)CC1(CCN(Cc2ccc(cc2)O)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H26N2O4/c1-28-20-4-2-3-18(13-20)22-14-21(29-24-22)15-23(27)9-11-25(12-10-23)16-17-5-7-19(26)8-6-17/h2-8,13-14,26-27H,9-12,15-16H2,1H3
• InChIKey: KPGIUSJGHBGXHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.504004
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36268485
• LogD (pH = 7.4): 2.119039
• Log P: 2.6365263
• 摩尔折射率: 112.2204 cm^3
• 极化性: 44.206635 Å^3
• 极化表面积: 78.96 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: 2
• Log P: 2.37
• LOG S: -4.09
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 5