3-{4-[(5-propylfuran-2-yl)methyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane

• ChemBase编号: 783914
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(C2CN3CCC2CC3)CCN(Cc2oc(cc2)CCC)CC1
• Canonical SMILES: CCCc1ccc(o1)CN1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C19H31N3O/c1-2-3-17-4-5-18(23-17)14-21-10-12-22(13-11-21)19-15-20-8-6-16(19)7-9-20/h4-5,16,19H,2-3,6-15H2,1H3
• InChIKey: DXPCPCOMSDBMGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(5-propylfuran-2-yl)methyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• IUPAC传统名: 3-{4-[(5-propylfuran-2-yl)methyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• 别名: 3-{4-[(5-propyl-2-furyl)methyl]piperazin-1-yl}quinuclidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8580651
• LogD (pH = 7.4): 0.081677265
• Log P: 2.3643103
• 摩尔折射率: 95.2867 cm^3
• 极化性: 37.138023 Å^3
• 极化表面积: 22.86 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: 1.72
• LOG S: -1.98
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 5