N-cyclopropyl-N-{[2-(4-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}pent-4-enamide

• ChemBase ID: 662901
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: c1(c(nc2c(c1)cccc2C)N1CCC(CC1)O)CN(C1CC1)C(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)N(C1CC1)Cc1cc2cccc(c2nc1N1CCC(CC1)O)C
• InChI: InChI=1S/C24H31N3O2/c1-3-4-8-22(29)27(20-9-10-20)16-19-15-18-7-5-6-17(2)23(18)25-24(19)26-13-11-21(28)12-14-26/h3,5-7,15,20-21,28H,1,4,8-14,16H2,2H3
• InChIKey: YVZYCNQBPVWSFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-{[2-(4-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}pent-4-enamide
• IUPAC Traditional name: N-cyclopropyl-N-{[2-(4-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}pent-4-enamide
• Synonyms: N-cyclopropyl-N-{[2-(4-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-4-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177715
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2804308
• LogD (pH = 7.4): 3.5788362
• Log P: 3.5844238
• Molar Refractivity: 117.385 cm^3
• Polarizability: 45.765984 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -5.64
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 7