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

• ChemBase编号: 339356
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: n1c(cc(o1)CC1(CCN(CC1)CCCc1ccccc1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C25H30N2O3/c1-29-22-11-5-10-21(17-22)24-18-23(30-26-24)19-25(28)12-15-27(16-13-25)14-6-9-20-7-3-2-4-8-20/h2-5,7-8,10-11,17-18,28H,6,9,12-16,19H2,1H3
• InChIKey: KFNDDWGIEPKIFW-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-(3-phenylpropyl)piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(3-phenylpropyl)piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-(3-phenylpropyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7228464
• LogD (pH = 7.4): 2.3842478
• Log P: 3.8340845
• 摩尔折射率: 119.5955 cm^3
• 极化性: 47.23494 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.37
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7