1-(4-fluorophenyl)-4-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}butane-1,4-dione

• ChemBase编号: 765301
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O3/c1-28-20-10-8-18(9-11-20)24-19-3-2-14-25(15-19)22(27)13-12-21(26)16-4-6-17(23)7-5-16/h4-11,19,24H,2-3,12-15H2,1H3
• InChIKey: GOKNNIONNXLTMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-{3-[(4-methoxyphenyl)amino]-1-piperidinyl}-4-oxo-1-butanone

理论计算性质

JChem

• Acid pKa: 15.012483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4063284
• LogD (pH = 7.4): 2.7154584
• Log P: 2.7212598
• 摩尔折射率: 107.1433 cm^3
• 极化性: 40.353382 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.57
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6