dimethyl({4-methyl-5-[1-(3-phenylpropyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 843685
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: n1(c(nnc1C1CCN(CC1)CCCc1ccccc1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)CCCc1ccccc1)C
• InChI: InChI=1S/C20H31N5/c1-23(2)16-19-21-22-20(24(19)3)18-11-14-25(15-12-18)13-7-10-17-8-5-4-6-9-17/h4-6,8-9,18H,7,10-16H2,1-3H3
• InChIKey: UGYWLFZHIOAUHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(3-phenylpropyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(3-phenylpropyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(3-phenylpropyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2067485
• LogD (pH = 7.4): 0.24192536
• Log P: 2.199957
• 摩尔折射率: 106.131 cm^3
• 极化性: 40.059223 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.01
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7