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

• ChemBase编号: 389603
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)CCC(=O)c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-17-10-11-20(15-18(17)2)24-21-9-6-14-25(16-21)23(27)13-12-22(26)19-7-4-3-5-8-19/h3-5,7-8,10-11,15,21,24H,6,9,12-14,16H2,1-2H3
• InChIKey: QSMNODBAPCUVLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.962194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6378298
• LogD (pH = 7.4): 3.7612464
• Log P: 3.763072
• 摩尔折射率: 110.5461 cm^3
• 极化性: 41.705154 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: 4.42
• LOG S: -5.31
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6