1-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-5-phenylpentan-1-one

• ChemBase编号: 743960
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(C2CN3CCC2CC3)CCN(C(=O)CCCCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CN2CCC1CC2)CCCCc1ccccc1
• InChI: InChI=1S/C22H33N3O/c26-22(9-5-4-8-19-6-2-1-3-7-19)25-16-14-24(15-17-25)21-18-23-12-10-20(21)11-13-23/h1-3,6-7,20-21H,4-5,8-18H2
• InChIKey: VQUSAINPJKCOTQ-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)-5-phenylpentan-1-one
• IUPAC传统名: 1-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-5-phenylpentan-1-one
• 别名: 3-[4-(5-phenylpentanoyl)-1-piperazinyl]quinuclidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0263473
• LogD (pH = 7.4): 0.8661219
• Log P: 2.8078783
• 摩尔折射率: 106.8046 cm^3
• 极化性: 41.809856 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.2
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6