4-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 563441
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC3CCC3)CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C23H26N4O2/c28-21-14-19(18-6-1-2-7-20(18)25-21)23(29)26-11-8-17(9-12-26)22-24-10-13-27(22)15-16-4-3-5-16/h1-2,6-7,10,13-14,16-17H,3-5,8-9,11-12,15H2,(H,25,28)
• InChIKey: KSZVLMLMRDUOLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-quinolin-2-one
• Synonyms: 4-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7714052
• LogD (pH = 7.4): 2.42124
• Log P: 2.451758
• Molar Refractivity: 113.5254 cm^3
• Polarizability: 42.47975 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -3.73
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4