N,2,2,6,6-pentamethyl-N-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-amine

• ChemBase编号: 530374
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: c1(nc(c(o1)C)CN(C1CC(NC(C1)(C)C)(C)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CN(C1CC(C)(C)NC(C1)(C)C)Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C25H33N3O/c1-17-22(16-28(6)19-14-24(2,3)27-25(4,5)15-19)26-23(29-17)21-13-9-11-18-10-7-8-12-20(18)21/h7-13,19,27H,14-16H2,1-6H3
• InChIKey: LLUOKERBCRBDFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,2,6,6-pentamethyl-N-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-amine
• IUPAC传统名: N,2,2,6,6-pentamethyl-N-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-amine
• 别名: N,2,2,6,6-pentamethyl-N-{[5-methyl-2-(1-naphthyl)-1,3-oxazol-4-yl]methyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46364656
• LogD (pH = 7.4): 1.152165
• Log P: 4.1898756
• 摩尔折射率: 129.7598 cm^3
• 极化性: 48.552948 Å^3
• 极化表面积: 41.3 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: 1
• Log P: 4.83
• LOG S: -4.23
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 4