[(5-{1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 548459
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2c(cc(cc2)C)C)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)Cc1ccc(cc1C)C)C
• InChI: InChI=1S/C20H31N5/c1-15-8-9-17(16(2)11-15)12-25-10-6-7-18(13-25)20-22-21-19(24(20)5)14-23(3)4/h8-9,11,18H,6-7,10,12-14H2,1-5H3
• InChIKey: XOFLSBHWYKCCRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(2,4-dimethylphenyl)methyl]piperidin-3-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({5-[1-(2,4-dimethylbenzyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7245598
• LogD (pH = 7.4): 0.74409014
• Log P: 2.6494772
• 摩尔折射率: 106.7034 cm^3
• 极化性: 39.97626 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.97
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5