N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 584276
• Molecular Formular: C31H36FN5O2
• Molecular Mass: 529.6482432
• Monoisotopic Mass: 529.28530364
• SMILES: c1(c(CN(C(=O)CCn2nc(cc2)C)CCc2ccc(F)cc2)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2c(cc1CN(C(=O)CCn1ccc(n1)C)CCc1ccc(cc1)F)cccc2C
• InChI: InChI=1S/C31H36FN5O2/c1-22-5-3-6-25-19-26(31(33-30(22)25)36-15-4-7-28(38)21-36)20-35(16-13-24-8-10-27(32)11-9-24)29(39)14-18-37-17-12-23(2)34-37/h3,5-6,8-12,17,19,28,38H,4,7,13-16,18,20-21H2,1-2H3
• InChIKey: TYIGNFFTSAZLCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.6238236
• LogD (pH = 7.4): 4.9119263
• Log P: 4.917231
• Molar Refractivity: 163.3572 cm^3
• Polarizability: 58.598137 Å^3
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.3
• LOG S: -7.94
• Polar Surface Area: 74.49 Å^2
• Rotatable Bonds: 9