5-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)-1-azabicyclo[3.2.1]octane

• ChemBase编号: 780452
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(N2CCN(Cc3ccc(OC45CN(CC4)CCC5)cc3)CC2)ncccn1
• Canonical SMILES: c1cnc(nc1)N1CCN(CC1)Cc1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C22H29N5O/c1-7-22(8-12-26(11-1)18-22)28-20-5-3-19(4-6-20)17-25-13-15-27(16-14-25)21-23-9-2-10-24-21/h2-6,9-10H,1,7-8,11-18H2
• InChIKey: NBEBZKRABUDMGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)-1-azabicyclo[3.2.1]octane
• IUPAC传统名: 5-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)-1-azabicyclo[3.2.1]octane
• 别名: 5-{4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy}-1-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.5203154
• LogD (pH = 7.4): 0.040836934
• Log P: 2.5468993
• 摩尔折射率: 112.2391 cm^3
• 极化性: 42.913696 Å^3
• 极化表面积: 44.73 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: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.32
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5