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

• ChemBase编号: 774097
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(nc(c(o1)C)CN1CC(OC)CCC1)c1c(C)cccc1
• Canonical SMILES: COC1CCCN(C1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C18H24N2O2/c1-13-7-4-5-9-16(13)18-19-17(14(2)22-18)12-20-10-6-8-15(11-20)21-3/h4-5,7,9,15H,6,8,10-12H2,1-3H3
• InChIKey: VKVLFNPSIXLVIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-methoxy-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 3-methoxy-1-{[5-methyl-2-(2-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): 0.9265028
• LogD (pH = 7.4): 2.6277723
• Log P: 3.094348
• 摩尔折射率: 98.3351 cm^3
• 极化性: 34.495552 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: 2.73
• LOG S: -2.55
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3