3-{4-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane

• ChemBase编号: 350189
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(c2nc(C(=O)N3CCN(C4CN5CCC4CC5)CC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C19H25N7O/c27-19(16-2-1-3-18(22-16)26-13-20-21-14-26)25-10-8-24(9-11-25)17-12-23-6-4-15(17)5-7-23/h1-3,13-15,17H,4-12H2
• InChIKey: YYSIRHYEMNQIOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[6-(4H-1,2,4-triazol-4-yl)pyridine-2-carbonyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• IUPAC传统名: 3-{4-[6-(1,2,4-triazol-4-yl)pyridine-2-carbonyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• 别名: 3-(4-{[6-(4H-1,2,4-triazol-4-yl)pyridin-2-yl]carbonyl}piperazin-1-yl)quinuclidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.597588
• LogD (pH = 7.4): -1.8675293
• Log P: 0.059355084
• 摩尔折射率: 114.8994 cm^3
• 极化性: 38.945057 Å^3
• 极化表面积: 70.39 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: 6
• 质子供体: 0
• Log P: -1.31
• LOG S: -2.07
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3