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

• ChemBase编号: 458641
• 分子式: C24H28N2O3S
• 平均质量: 424.55572
• 单一同位素质量: 424.18206377
• SMILES: n1c(cc(o1)CC1(CCN(Cc2ccc(SC)cc2)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C24H28N2O3S/c1-28-20-5-3-4-19(14-20)23-15-21(29-25-23)16-24(27)10-12-26(13-11-24)17-18-6-8-22(30-2)9-7-18/h3-9,14-15,27H,10-13,16-17H2,1-2H3
• InChIKey: PUMYISCVXXWLBS-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-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-[4-(methylthio)benzyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.452245
• LogD (pH = 7.4): 3.1830018
• Log P: 3.7290719
• 摩尔折射率: 122.9984 cm^3
• 极化性: 48.49964 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.17
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5