1-(2,3-dimethylphenyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-amine

• ChemBase编号: 622599
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1c(noc1C)CN(C1CCN(c2c(c(ccc2)C)C)CC1)C
• Canonical SMILES: Cc1onc(n1)CN(C1CCN(CC1)c1cccc(c1C)C)C
• InChI: InChI=1S/C18H26N4O/c1-13-6-5-7-17(14(13)2)22-10-8-16(9-11-22)21(4)12-18-19-15(3)23-20-18/h5-7,16H,8-12H2,1-4H3
• InChIKey: FESKFICFLZXDOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2741096
• LogD (pH = 7.4): 3.36895
• Log P: 3.4340444
• 摩尔折射率: 95.2002 cm^3
• 极化性: 35.14784 Å^3
• 极化表面积: 45.4 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: 2.72
• LOG S: -2.81
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4