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

• ChemBase编号: 585135
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: n1c(cc(o1)CC1(CCN(CC1)CCCSC)O)c1cc(OC)ccc1
• Canonical SMILES: CSCCCN1CCC(CC1)(O)Cc1onc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C20H28N2O3S/c1-24-17-6-3-5-16(13-17)19-14-18(25-21-19)15-20(23)7-10-22(11-8-20)9-4-12-26-2/h3,5-6,13-14,23H,4,7-12,15H2,1-2H3
• InChIKey: HCTKFEFBRRLROC-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-(methylsulfanyl)propyl]piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-[3-(methylsulfanyl)propyl]piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-[3-(methylthio)propyl]-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): -0.6876296
• LogD (pH = 7.4): 0.9957698
• Log P: 2.3846178
• 摩尔折射率: 107.4642 cm^3
• 极化性: 42.59668 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: 2.23
• LOG S: -4.41
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6