1-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-4-(benzyloxy)butan-1-one

• ChemBase编号: 636540
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C2CN3CCC2CC3)CCN(C(=O)CCCOCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CN2CCC1CC2)CCCOCc1ccccc1
• InChI: InChI=1S/C22H33N3O2/c26-22(7-4-16-27-18-19-5-2-1-3-6-19)25-14-12-24(13-15-25)21-17-23-10-8-20(21)9-11-23/h1-3,5-6,20-21H,4,7-18H2
• InChIKey: IINOWSUSEZCRMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-4-(benzyloxy)butan-1-one
• IUPAC传统名: 1-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-4-(benzyloxy)butan-1-one
• 别名: 3-{4-[4-(benzyloxy)butanoyl]-1-piperazinyl}quinuclidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1183677
• LogD (pH = 7.4): -0.22589843
• Log P: 1.7158579
• 摩尔折射率: 108.8001 cm^3
• 极化性: 42.55998 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.62
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7