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

• ChemBase编号: 545743
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: n1c(c(oc1c1ccc(cc1)C)C)CN1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)Cc1nc(oc1C)c1ccc(cc1)C
• InChI: InChI=1S/C18H24N2O2/c1-13-6-8-15(9-7-13)18-19-17(14(2)22-18)12-20-10-4-5-16(11-20)21-3/h6-9,16H,4-5,10-12H2,1-3H3
• InChIKey: QWYZQRMEDBGGEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-methoxy-1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 3-methoxy-1-{[5-methyl-2-(4-methylphenyl)-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): 0.9227891
• LogD (pH = 7.4): 2.6251884
• Log P: 3.094348
• 摩尔折射率: 98.3351 cm^3
• 极化性: 34.49446 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.01
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3