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

• ChemBase ID: 781666
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N1(C(=O)C(=O)CC(C)C)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C19H28N2O4/c1-13(2)10-16(22)19(23)21-9-5-6-15(12-21)20-14-7-8-17(24-3)18(11-14)25-4/h7-8,11,13,15,20H,5-6,9-10,12H2,1-4H3
• InChIKey: DOUCZDBLHPCVKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-4-methylpentane-1,2-dione
• IUPAC Traditional name: 1-{3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}-4-methylpentane-1,2-dione
• Synonyms: 1-{3-[(3,4-dimethoxyphenyl)amino]-1-piperidinyl}-4-methyl-1-oxo-2-pentanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4249325
• LogD (pH = 7.4): 2.5610824
• Log P: 2.563128
• Molar Refractivity: 97.8022 cm^3
• Polarizability: 37.328133 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.14
• LOG S: -2.71
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7