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

• ChemBase编号: 711981
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: c1(nc(c(o1)C)CN1CC(CO)(CCC1)C)c1c(ccs1)C
• Canonical SMILES: OCC1(C)CCCN(C1)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C17H24N2O2S/c1-12-5-8-22-15(12)16-18-14(13(2)21-16)9-19-7-4-6-17(3,10-19)11-20/h5,8,20H,4,6-7,9-11H2,1-3H3
• InChIKey: RGPVLGHRBSSLTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-methyl-1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanol
• IUPAC传统名: (3-methyl-1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanol
• 别名: (3-methyl-1-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.079737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7982348
• LogD (pH = 7.4): 2.4252653
• Log P: 2.7654755
• 摩尔折射率: 99.7567 cm^3
• 极化性: 34.9257 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.88
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4