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

• ChemBase编号: 832252
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CC(CO)(CO)CCC1
• Canonical SMILES: OCC1(CO)CCCN(C1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H28N2O4/c1-18-22(14-26-12-6-11-24(15-26,16-27)17-28)25-23(29-18)19-7-5-10-21(13-19)30-20-8-3-2-4-9-20/h2-5,7-10,13,27-28H,6,11-12,14-17H2,1H3
• InChIKey: XOOIMUIGVRQDSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(hydroxymethyl)-1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [3-(hydroxymethyl)-1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl]methanol
• 别名: (1-{[5-methyl-2-(3-phenoxyphenyl)-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): 0.8328524
• LogD (pH = 7.4): 2.4103665
• Log P: 2.694422
• 摩尔折射率: 125.8411 cm^3
• 极化性: 45.441998 Å^3
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.51
• LOG S: -4.17
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 7