3-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane

• ChemBase编号: 419577
• 分子式: C18H23Cl2N3O
• 平均质量: 368.30072
• 单一同位素质量: 367.12181773
• SMILES: C(=O)(N1CCN(C2CN3CCC2CC3)CC1)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)Cl)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C18H23Cl2N3O/c19-15-2-1-14(11-16(15)20)18(24)23-9-7-22(8-10-23)17-12-21-5-3-13(17)4-6-21/h1-2,11,13,17H,3-10,12H2
• InChIKey: QPMIUKNEHHIIMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane
• IUPAC传统名: 3-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-azabicyclo[2.2.2]octane
• 别名: 3-[4-(3,4-dichlorobenzoyl)-1-piperazinyl]quinuclidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9908572
• LogD (pH = 7.4): 0.77265203
• Log P: 2.7020962
• 摩尔折射率: 98.5598 cm^3
• 极化性: 38.072483 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.51
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2