1-methyl-3-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)-1,4-dihydroquinolin-4-one

• ChemBase ID: 636314
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: c1(C(=O)N2CC(Nc3ccc(cc3)C(C)C)CCC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H29N3O2/c1-17(2)18-10-12-19(13-11-18)26-20-7-6-14-28(15-20)25(30)22-16-27(3)23-9-5-4-8-21(23)24(22)29/h4-5,8-13,16-17,20,26H,6-7,14-15H2,1-3H3
• InChIKey: ICINEMAGVLXGFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 3-{3-[(4-isopropylphenyl)amino]piperidine-1-carbonyl}-1-methylquinolin-4-one
• Synonyms: 3-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)-1-methyl-4(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.919678
• LogD (pH = 7.4): 3.997499
• Log P: 3.9985876
• Molar Refractivity: 122.6282 cm^3
• Polarizability: 45.624702 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.8
• LOG S: -6.71
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 3