N,2-dimethyl-N-(1-{1-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-4-yl}-2-phenylethyl)furan-3-carboxamide

• ChemBase ID: 348944
• Molecular Formular: C30H33N3O3
• Molecular Mass: 483.60132
• Monoisotopic Mass: 483.25219193
• SMILES: c1(C(=O)N(C(C2CCN(Cc3c(=O)[nH]c4c(c3)cccc4)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: CN(C(=O)c1ccoc1C)C(C1CCN(CC1)Cc1cc2ccccc2[nH]c1=O)Cc1ccccc1
• InChI: InChI=1S/C30H33N3O3/c1-21-26(14-17-36-21)30(35)32(2)28(18-22-8-4-3-5-9-22)23-12-15-33(16-13-23)20-25-19-24-10-6-7-11-27(24)31-29(25)34/h3-11,14,17,19,23,28H,12-13,15-16,18,20H2,1-2H3,(H,31,34)
• InChIKey: QFJOSCAGPGSOHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-(1-{1-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-4-yl}-2-phenylethyl)furan-3-carboxamide
• IUPAC Traditional name: N,2-dimethyl-N-(1-{1-[(2-oxo-1H-quinolin-3-yl)methyl]piperidin-4-yl}-2-phenylethyl)furan-3-carboxamide
• Synonyms: N,2-dimethyl-N-(1-{1-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]-4-piperidinyl}-2-phenylethyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.555733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4870101
• LogD (pH = 7.4): 3.229141
• Log P: 4.401852
• Molar Refractivity: 145.0495 cm^3
• Polarizability: 54.180786 Å^3
• Polar Surface Area: 65.79 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: 3.29
• LOG S: -4.6
• Polar Surface Area: 69.55 Å^2
• Rotatable Bonds: 7