N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(2,3-dimethylphenyl)piperidin-4-amine

• ChemBase编号: 441872
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(onc1C)C)CNC1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: Cc1c(C)cccc1N1CCC(CC1)NCc1c(C)noc1C
• InChI: InChI=1S/C19H27N3O/c1-13-6-5-7-19(14(13)2)22-10-8-17(9-11-22)20-12-18-15(3)21-23-16(18)4/h5-7,17,20H,8-12H2,1-4H3
• InChIKey: ROPFYBDQMRODHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(2,3-dimethylphenyl)piperidin-4-amine
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(2,3-dimethylphenyl)piperidin-4-amine
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-1-(2,3-dimethylphenyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15773833
• LogD (pH = 7.4): 1.7407676
• Log P: 3.1718407
• 摩尔折射率: 96.5212 cm^3
• 极化性: 35.946186 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.08
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 4