4-{1-azabicyclo[2.2.2]octan-3-yl}-N-(2-fluoro-4-methoxyphenyl)piperazine-1-carboxamide

• ChemBase编号: 794702
• 分子式: C19H27FN4O2
• 平均质量: 362.4416832
• 单一同位素质量: 362.21180434
• SMILES: C(=O)(N1CCN(C2CN3CCC2CC3)CC1)Nc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)NC(=O)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C19H27FN4O2/c1-26-15-2-3-17(16(20)12-15)21-19(25)24-10-8-23(9-11-24)18-13-22-6-4-14(18)5-7-22/h2-3,12,14,18H,4-11,13H2,1H3,(H,21,25)
• InChIKey: YFJSLTTUULUZJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-azabicyclo[2.2.2]octan-3-yl}-N-(2-fluoro-4-methoxyphenyl)piperazine-1-carboxamide
• IUPAC传统名: 4-{1-azabicyclo[2.2.2]octan-3-yl}-N-(2-fluoro-4-methoxyphenyl)piperazine-1-carboxamide
• 别名: 4-(1-azabicyclo[2.2.2]oct-3-yl)-N-(2-fluoro-4-methoxyphenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.633045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.24762
• LogD (pH = 7.4): -0.40399504
• Log P: 1.532562
• 摩尔折射率: 100.0911 cm^3
• 极化性: 37.82501 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.51
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3