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

• ChemBase编号: 618464
• 分子式: C22H26N2O3S
• 平均质量: 398.51844
• 单一同位素质量: 398.1664137
• SMILES: n1c(cc(o1)CC1(CCN(Cc2sc(cc2)C)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C22H26N2O3S/c1-16-6-7-20(28-16)15-24-10-8-22(25,9-11-24)14-19-13-21(23-27-19)17-4-3-5-18(12-17)26-2/h3-7,12-13,25H,8-11,14-15H2,1-2H3
• InChIKey: OOEACZCYNXLECG-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-methylthiophen-2-yl)methyl]piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-[(5-methylthiophen-2-yl)methyl]piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-[(5-methyl-2-thienyl)methyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8247816
• LogD (pH = 7.4): 2.583577
• Log P: 3.659597
• 摩尔折射率: 112.1857 cm^3
• 极化性: 44.011936 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.88
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5