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

• ChemBase编号: 722636
• 分子式: C23H25ClN2O3
• 平均质量: 412.9092
• 单一同位素质量: 412.15537035
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1CCC(Oc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H25ClN2O3/c1-16-22(25-23(28-16)17-3-5-18(24)6-4-17)15-26-13-11-21(12-14-26)29-20-9-7-19(27-2)8-10-20/h3-10,21H,11-15H2,1-2H3
• InChIKey: WFBULNGDWDMSHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.327077
• LogD (pH = 7.4): 3.9392288
• Log P: 4.260922
• 摩尔折射率: 124.2914 cm^3
• 极化性: 44.84539 Å^3
• 极化表面积: 47.73 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: 0
• Log P: 4.72
• LOG S: -4.72
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5