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

• ChemBase编号: 423285
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1CC(CO)(CO)CCC1
• Canonical SMILES: OCC1(CO)CCCN(C1)Cc1nc(oc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C19H26N2O3S/c1-14-17(10-21-9-3-8-19(11-21,12-22)13-23)20-18(24-14)15-4-6-16(25-2)7-5-15/h4-7,22-23H,3,8-13H2,1-2H3
• InChIKey: CECZQRIVXMDOAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(hydroxymethyl)-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(hydroxymethyl)-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)piperidin-3-yl]methanol
• 别名: [1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)piperidine-3,3-diyl]dimethanol

理论计算性质

JChem

• Acid pKa: 14.700164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.056417737
• LogD (pH = 7.4): 1.5296397
• Log P: 1.822352
• 摩尔折射率: 112.3592 cm^3
• 极化性: 39.997204 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 2.12
• LOG S: -2.65
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6