N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase编号: 477331
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: n1c([nH]c(n1)C)c1ccc(NC2CN3CCC2CC3)cc1
• Canonical SMILES: Cc1nnc([nH]1)c1ccc(cc1)NC1CN2CCC1CC2
• InChI: InChI=1S/C16H21N5/c1-11-17-16(20-19-11)13-2-4-14(5-3-13)18-15-10-21-8-6-12(15)7-9-21/h2-5,12,15,18H,6-10H2,1H3,(H,17,19,20)
• InChIKey: YOXPOAXQORCOLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]quinuclidin-3-amine

理论计算性质

JChem

• Acid pKa: 10.700842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0866575
• LogD (pH = 7.4): -0.36112818
• Log P: 0.89058626
• 摩尔折射率: 96.9354 cm^3
• 极化性: 32.394302 Å^3
• 极化表面积: 56.84 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: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -1.61
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 3