2-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)pyridin-3-ol

• ChemBase编号: 329605
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C(=O)(c1ncccc1O)N1CCN(C2CN3CCC2CC3)CC1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C17H24N4O2/c22-15-2-1-5-18-16(15)17(23)21-10-8-20(9-11-21)14-12-19-6-3-13(14)4-7-19/h1-2,5,13-14,22H,3-4,6-12H2
• InChIKey: NQFHXNNIFXWDNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)pyridin-3-ol
• IUPAC传统名: 2-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)pyridin-3-ol
• 别名: 2-{[4-(1-azabicyclo[2.2.2]oct-3-yl)-1-piperazinyl]carbonyl}-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.5168505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0092053
• LogD (pH = 7.4): -0.17306896
• Log P: 0.057800613
• 摩尔折射率: 88.4022 cm^3
• 极化性: 34.007908 Å^3
• 极化表面积: 59.91 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: 0.24
• LOG S: -3.02
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 2