1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-4-phenylbutane-1,2-dione

• ChemBase ID: 376682
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)C(=O)CCc2ccccc2)CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)C(=O)CCc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-27-20-12-10-18(11-13-20)23-19-8-5-15-24(16-19)22(26)21(25)14-9-17-6-3-2-4-7-17/h2-4,6-7,10-13,19,23H,5,8-9,14-16H2,1H3
• InChIKey: BREKDDXXTSQFOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-4-phenylbutane-1,2-dione
• IUPAC Traditional name: 1-{3-[(4-methoxyphenyl)amino]piperidin-1-yl}-4-phenylbutane-1,2-dione
• Synonyms: 1-{3-[(4-methoxyphenyl)amino]-1-piperidinyl}-1-oxo-4-phenyl-2-butanone

CALCULATED PROPERTIES

JChem

• Log P: 3.5675843
• Molar Refractivity: 106.8854 cm^3
• Polarizability: 40.70516 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 19.449291
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.243288
• LogD (pH = 7.4): 3.5615387

供应商提供(Chembridge)

• Log P: 3.87
• LOG S: -4.88
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1