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

• ChemBase编号: 667609
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H27FN2O2/c1-16-5-10-20(14-17(16)2)25-21-4-3-13-26(15-21)23(28)12-11-22(27)18-6-8-19(24)9-7-18/h5-10,14,21,25H,3-4,11-13,15H2,1-2H3
• InChIKey: KYVIQYVUBMTTKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.012483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.780532
• LogD (pH = 7.4): 3.9039483
• Log P: 3.9057739
• 摩尔折射率: 110.7625 cm^3
• 极化性: 41.349033 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.64
• LOG S: -5.68
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6