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

• ChemBase编号: 825401
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(nc(c(o1)C)CN1CC(CN)CCC1)c1c(C)cccc1
• Canonical SMILES: NCC1CCCN(C1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C18H25N3O/c1-13-6-3-4-8-16(13)18-20-17(14(2)22-18)12-21-9-5-7-15(10-19)11-21/h3-4,6,8,15H,5,7,9-12,19H2,1-2H3
• InChIKey: JRAZCKDAVZJEQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3941908
• LogD (pH = 7.4): -0.4410823
• Log P: 2.389094
• 摩尔折射率: 100.1814 cm^3
• 极化性: 35.347977 Å^3
• 极化表面积: 55.29 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: 2.66
• LOG S: -2.65
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 4