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

• ChemBase编号: 785729
• 分子式: C21H33N5
• 平均质量: 355.52022
• 单一同位素质量: 355.27359608
• SMILES: n1(c(nnc1C1CCN(Cc2c(ccc(c2)C)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cc(C)ccc1C)CN(C)C
• InChI: InChI=1S/C21H33N5/c1-6-26-20(15-24(4)5)22-23-21(26)18-9-11-25(12-10-18)14-19-13-16(2)7-8-17(19)3/h7-8,13,18H,6,9-12,14-15H2,1-5H3
• InChIKey: UCSQXBUAGUSBCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-4-ethyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({5-[1-(2,5-dimethylbenzyl)piperidin-4-yl]-4-ethyl-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): -1.4789224
• LogD (pH = 7.4): 1.0766904
• Log P: 2.8503778
• 摩尔折射率: 111.606 cm^3
• 极化性: 41.82091 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.44
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6