N,N-dimethyl-2-[1-methyl-5-(piperidin-1-yl)-1H-1,2,4-triazol-3-yl]aniline

• ChemBase编号: 762523
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: n1c(nn(c1N1CCCCC1)C)c1c(N(C)C)cccc1
• Canonical SMILES: Cn1nc(nc1N1CCCCC1)c1ccccc1N(C)C
• InChI: InChI=1S/C16H23N5/c1-19(2)14-10-6-5-9-13(14)15-17-16(20(3)18-15)21-11-7-4-8-12-21/h5-6,9-10H,4,7-8,11-12H2,1-3H3
• InChIKey: AZDIIGVAMRCPIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9143672
• LogD (pH = 7.4): 3.9164088
• Log P: 3.916435
• 摩尔折射率: 110.0191 cm^3
• 极化性: 32.725346 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.25
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3