1-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-3-(2,4-difluorophenyl)propan-1-one

• ChemBase编号: 668533
• 分子式: C20H27F2N3O
• 平均质量: 363.4446864
• 单一同位素质量: 363.21221894
• SMILES: N1(C2CN3CCC2CC3)CCN(C(=O)CCc2c(cc(cc2)F)F)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC(=O)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C20H27F2N3O/c21-17-3-1-15(18(22)13-17)2-4-20(26)25-11-9-24(10-12-25)19-14-23-7-5-16(19)6-8-23/h1,3,13,16,19H,2,4-12,14H2
• InChIKey: WUEVVMZWCCHPCC-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)-3-(2,4-difluorophenyl)propan-1-one
• IUPAC传统名: 1-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-3-(2,4-difluorophenyl)propan-1-one
• 别名: 3-{4-[3-(2,4-difluorophenyl)propanoyl]-1-piperazinyl}quinuclidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6300807
• LogD (pH = 7.4): 0.2623884
• Log P: 2.2041447
• 摩尔折射率: 98.0354 cm^3
• 极化性: 37.52427 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.64
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4