5-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)-1H-1,2,3-benzotriazole

• ChemBase编号: 628618
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCN(C3CN4CCC3CC4)CC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C18H24N6O/c25-18(14-1-2-15-16(11-14)20-21-19-15)24-9-7-23(8-10-24)17-12-22-5-3-13(17)4-6-22/h1-2,11,13,17H,3-10,12H2,(H,19,20,21)
• InChIKey: XSRBWPABJJHJJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)-1H-1,2,3-benzotriazole
• 别名: 5-{[4-(1-azabicyclo[2.2.2]oct-3-yl)-1-piperazinyl]carbonyl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.175091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8367417
• LogD (pH = 7.4): -1.1166058
• Log P: -0.4246638
• 摩尔折射率: 96.9503 cm^3
• 极化性: 37.727253 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.02
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 2