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

• ChemBase ID: 389603
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4-phenylbutane-1,4-dione
• IUPAC Traditional name: 1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-4-phenylbutane-1,4-dione
• Synonyms: 4-{3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}-4-oxo-1-phenyl-1-butanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.962194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6378298
• LogD (pH = 7.4): 3.7612464
• Log P: 3.763072
• Molar Refractivity: 110.5461 cm^3
• Polarizability: 41.705154 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.42
• LOG S: -5.31
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6