1-methyl-3-({4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 549075
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CCC(c2n(ccn2)C(C)C)CC1
• Canonical SMILES: Cn1c(=O)c(CN2CCC(CC2)c2nccn2C(C)C)cc2c1cccc2
• InChI: InChI=1S/C22H28N4O/c1-16(2)26-13-10-23-21(26)17-8-11-25(12-9-17)15-19-14-18-6-4-5-7-20(18)24(3)22(19)27/h4-7,10,13-14,16-17H,8-9,11-12,15H2,1-3H3
• InChIKey: KFDHYQFKPWTGGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-({4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]methyl}-1-methylquinolin-2-one
• Synonyms: 3-{[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}-1-methyl-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0816597
• LogD (pH = 7.4): 1.2047387
• Log P: 2.55609
• Molar Refractivity: 109.5095 cm^3
• Polarizability: 41.61944 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.04
• LOG S: -4.45
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 4