3-(benzyloxy)-1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase编号: 475097
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1CC(OCc2ccccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1oc(c(n1)CN1CCCC(C1)OCc1ccccc1)C
• InChI: InChI=1S/C24H28N2O3/c1-18-23(25-24(29-18)20-10-12-21(27-2)13-11-20)16-26-14-6-9-22(15-26)28-17-19-7-4-3-5-8-19/h3-5,7-8,10-13,22H,6,9,14-17H2,1-2H3
• InChIKey: SKFMRMJCANEJPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzyloxy)-1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-(benzyloxy)-1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 3-(benzyloxy)-1-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0360417
• LogD (pH = 7.4): 3.7191458
• Log P: 4.1477284
• 摩尔折射率: 124.3697 cm^3
• 极化性: 44.841866 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 4.53
• LOG S: -4.46
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6