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

• ChemBase ID: 391805
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C22H28N4O/c1-16-6-7-21-18(13-16)14-19(22(27)24-21)15-26-10-4-3-5-20(26)8-11-25-12-9-23-17(25)2/h6-7,9,12-14,20H,3-5,8,10-11,15H2,1-2H3,(H,24,27)
• InChIKey: YKVVCLSEQNJJRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 6-methyl-3-({2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1H-quinolin-2-one
• Synonyms: 6-methyl-3-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870888
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1447747
• LogD (pH = 7.4): 1.0372434
• Log P: 2.9341743
• Molar Refractivity: 111.2378 cm^3
• Polarizability: 41.54286 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.1
• LOG S: -4.5
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 5