1,6-dimethyl-3-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase ID: 534801
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(cn2C)C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C21H24N4O2/c1-14-6-7-18-16(11-14)19(26)17(13-24(18)3)21(27)25-9-4-5-15(12-25)20-22-8-10-23(20)2/h6-8,10-11,13,15H,4-5,9,12H2,1-3H3
• InChIKey: ALDYVUDPSGSMPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-3-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 1,6-dimethyl-3-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]quinolin-4-one
• Synonyms: 1,6-dimethyl-3-{[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-4(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4984229
• LogD (pH = 7.4): 2.150032
• Log P: 2.1808167
• Molar Refractivity: 105.919 cm^3
• Polarizability: 39.373806 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.82
• LOG S: -2.56
• Polar Surface Area: 60.13 Å^2
• Rotatable Bonds: 2