5-(4-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxy)-1-azabicyclo[3.2.1]octane

• ChemBase编号: 848252
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: C12(Oc3ccc(CN4CCC(CC4)c4ccncc4)cc3)CN(CC1)CCC2
• Canonical SMILES: n1ccc(cc1)C1CCN(CC1)Cc1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C24H31N3O/c1-10-24(11-17-27(14-1)19-24)28-23-4-2-20(3-5-23)18-26-15-8-22(9-16-26)21-6-12-25-13-7-21/h2-7,12-13,22H,1,8-11,14-19H2
• InChIKey: MAVQDQQBISTUIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxy)-1-azabicyclo[3.2.1]octane
• IUPAC传统名: 5-(4-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxy)-1-azabicyclo[3.2.1]octane
• 别名: 5-{4-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenoxy}-1-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.468381
• LogD (pH = 7.4): -0.5435633
• Log P: 3.1069007
• 摩尔折射率: 113.7089 cm^3
• 极化性: 44.454006 Å^3
• 极化表面积: 28.6 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: 2.6
• LOG S: -1.86
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5