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

• ChemBase编号: 632756
• 分子式: C21H24N2O
• 平均质量: 320.42806
• 单一同位素质量: 320.1888634
• SMILES: c1(nc(c(o1)C)CN1CC(CCC1)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC1CCCN(C1)Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C21H24N2O/c1-15-7-6-12-23(13-15)14-20-16(2)24-21(22-20)19-11-5-9-17-8-3-4-10-18(17)19/h3-5,8-11,15H,6-7,12-14H2,1-2H3
• InChIKey: TURYWZRWOFDXLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5295422
• LogD (pH = 7.4): 3.2878697
• Log P: 4.367153
• 摩尔折射率: 108.103 cm^3
• 极化性: 39.649475 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.86
• LOG S: -4.12
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3