1-(2,3-dimethylphenyl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-amine

• ChemBase编号: 840084
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: c1(n(cnn1)C(C)C)CN(C1CCN(c2c(c(ccc2)C)C)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1cccc(c1C)C)Cc1nncn1C(C)C
• InChI: InChI=1S/C20H31N5/c1-15(2)25-14-21-22-20(25)13-23(5)18-9-11-24(12-10-18)19-8-6-7-16(3)17(19)4/h6-8,14-15,18H,9-13H2,1-5H3
• InChIKey: ZMRIOUQCGPSHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylpiperidin-4-amine
• 别名: 1-(2,3-dimethylphenyl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1096952
• LogD (pH = 7.4): 2.630698
• Log P: 2.8507154
• 摩尔折射率: 107.1948 cm^3
• 极化性: 39.66585 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.87
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5