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

• ChemBase编号: 551024
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: n1n(cc(n1)c1cnccc1)C1CCN(CC1)Cc1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)CN1CCC(CC1)n1nnc(c1)c1cccnc1)C
• InChI: InChI=1S/C21H26N6/c1-25(2)19-7-5-17(6-8-19)15-26-12-9-20(10-13-26)27-16-21(23-24-27)18-4-3-11-22-14-18/h3-8,11,14,16,20H,9-10,12-13,15H2,1-2H3
• InChIKey: FEQUYDQIPYILEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.51730484
• LogD (pH = 7.4): 1.1213046
• Log P: 2.6949563
• 摩尔折射率: 120.418 cm^3
• 极化性: 42.534073 Å^3
• 极化表面积: 50.08 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: 2.25
• LOG S: -2.76
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7