1-(4,6-dimethylquinolin-2-yl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 566493
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: C1(n2cncc2)(C(=O)O)CCN(c2nc3c(c(c2)C)cc(cc3)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)cc(n2)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C20H22N4O2/c1-14-3-4-17-16(11-14)15(2)12-18(22-17)23-8-5-20(6-9-23,19(25)26)24-10-7-21-13-24/h3-4,7,10-13H,5-6,8-9H2,1-2H3,(H,25,26)
• InChIKey: DUGLCMYYRFGVPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethylquinolin-2-yl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4,6-dimethylquinolin-2-yl)-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(4,6-dimethylquinolin-2-yl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7697003
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5012167
• LogD (pH = 7.4): 1.8677167
• Log P: 2.0589788
• Molar Refractivity: 100.3007 cm^3
• Polarizability: 38.837173 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -2.67
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3