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

• ChemBase编号: 366244
• 分子式: C23H25ClN2O2
• 平均质量: 396.9098
• 单一同位素质量: 396.16045573
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: Clc1cccc(c1)c1nc(c(o1)C)CN1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C23H25ClN2O2/c1-17-22(25-23(28-17)19-8-5-9-20(24)14-19)15-26-12-10-21(11-13-26)27-16-18-6-3-2-4-7-18/h2-9,14,21H,10-13,15-16H2,1H3
• InChIKey: XZXXJNUDZGSWQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.222509
• LogD (pH = 7.4): 3.9413993
• Log P: 4.452041
• 摩尔折射率: 122.9321 cm^3
• 极化性: 44.182808 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.49
• LOG S: -5.17
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6