5-(3-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}phenoxy)-1-azabicyclo[3.2.1]octane

• ChemBase编号: 366047
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: C12(Oc3cc(CN4CCN(CC4)CC=C)ccc3)CN(CC1)CCC2
• Canonical SMILES: C=CCN1CCN(CC1)Cc1cccc(c1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C21H31N3O/c1-2-9-22-12-14-23(15-13-22)17-19-5-3-6-20(16-19)25-21-7-4-10-24(18-21)11-8-21/h2-3,5-6,16H,1,4,7-15,17-18H2
• InChIKey: MRUVLLLRCLXOAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}phenoxy)-1-azabicyclo[3.2.1]octane
• IUPAC传统名: 5-(3-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}phenoxy)-1-azabicyclo[3.2.1]octane
• 别名: 5-{3-[(4-allylpiperazin-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): -3.3001308
• LogD (pH = 7.4): -0.41545722
• Log P: 2.6317532
• 摩尔折射率: 104.293 cm^3
• 极化性: 40.810783 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -2.37
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6