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

• ChemBase编号: 776406
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: c1(nc(c(o1)C)CN1CC(CO)(CO)CCC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: OCC1(CO)CCCN(C1)Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C21H30N2O4/c1-14-15(2)19(26-4)7-6-17(14)20-22-18(16(3)27-20)10-23-9-5-8-21(11-23,12-24)13-25/h6-7,24-25H,5,8-13H2,1-4H3
• InChIKey: JVBKNLQANAKJNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(hydroxymethyl)-1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [3-(hydroxymethyl)-1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl]methanol
• 别名: (1-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-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: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17323337
• LogD (pH = 7.4): 1.7648034
• Log P: 2.0633063
• 摩尔折射率: 116.1459 cm^3
• 极化性: 41.159523 Å^3
• 极化表面积: 78.96 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: 6
• 质子供体: 2
• Log P: 2.36
• LOG S: -2.94
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 6