5-(3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxy)-1-azabicyclo[3.2.1]octane

• ChemBase编号: 566947
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: C12(Oc3cc(CN4CCC(CC4)c4ccncc4)ccc3)CN(CC1)CCC2
• Canonical SMILES: n1ccc(cc1)C1CCN(CC1)Cc1cccc(c1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C24H31N3O/c1-3-20(17-23(4-1)28-24-9-2-13-27(19-24)16-10-24)18-26-14-7-22(8-15-26)21-5-11-25-12-6-21/h1,3-6,11-12,17,22H,2,7-10,13-16,18-19H2
• InChIKey: NAEKDIOCCWEPNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxy)-1-azabicyclo[3.2.1]octane
• IUPAC传统名: 5-(3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxy)-1-azabicyclo[3.2.1]octane
• 别名: 5-{3-[(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): -3.445424
• LogD (pH = 7.4): -0.50321203
• Log P: 3.1069007
• 摩尔折射率: 113.7089 cm^3
• 极化性: 44.45404 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