1-{4-[(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)methyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 683283
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: c1(scc(c1)CN1CCN(C2CN3CCC2CC3)CC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C18H27N3OS/c1-14(22)18-10-15(13-23-18)11-20-6-8-21(9-7-20)17-12-19-4-2-16(17)3-5-19/h10,13,16-17H,2-9,11-12H2,1H3
• InChIKey: PCFPXBMNHSVCNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)methyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)methyl]thiophen-2-yl}ethanone
• 别名: 1-(4-{[4-(1-azabicyclo[2.2.2]oct-3-yl)piperazin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7469347
• LogD (pH = 7.4): -0.37728873
• Log P: 1.6079401
• 摩尔折射率: 95.9138 cm^3
• 极化性: 37.218163 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: 4
• 质子供体: 0
• Log P: 0.07
• LOG S: -0.68
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4