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

• ChemBase编号: 830647
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: c1(nc(c(o1)C)CN1CC(O)(CCC1)C)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)(C)O)c1sccc1C
• InChI: InChI=1S/C16H22N2O2S/c1-11-5-8-21-14(11)15-17-13(12(2)20-15)9-18-7-4-6-16(3,19)10-18/h5,8,19H,4,6-7,9-10H2,1-3H3
• InChIKey: RNLMVWSUFJAZCI-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-ol
• IUPAC传统名: 3-methyl-1-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-ol
• 别名: 3-methyl-1-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.686482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.43252394
• LogD (pH = 7.4): 2.1031816
• Log P: 2.508946
• 摩尔折射率: 95.112 cm^3
• 极化性: 33.08615 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.62
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3