4-{1-azabicyclo[2.2.2]octan-3-yl}-N-(3-ethylphenyl)piperazine-1-carboxamide

• ChemBase编号: 459858
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: C(=O)(N1CCN(C2CN3CCC2CC3)CC1)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C20H30N4O/c1-2-16-4-3-5-18(14-16)21-20(25)24-12-10-23(11-13-24)19-15-22-8-6-17(19)7-9-22/h3-5,14,17,19H,2,6-13,15H2,1H3,(H,21,25)
• InChIKey: DVLPGGXJGXVHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-azabicyclo[2.2.2]octan-3-yl}-N-(3-ethylphenyl)piperazine-1-carboxamide
• IUPAC传统名: 4-{1-azabicyclo[2.2.2]octan-3-yl}-N-(3-ethylphenyl)piperazine-1-carboxamide
• 别名: 4-(1-azabicyclo[2.2.2]oct-3-yl)-N-(3-ethylphenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3005862
• LogD (pH = 7.4): 0.5665412
• Log P: 2.5055215
• 摩尔折射率: 103.0537 cm^3
• 极化性: 39.23441 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.33
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3