4-(1H-1,3-benzodiazol-1-yl)-1-(6-methylquinolin-4-yl)piperidine-4-carboxylic acid

• ChemBase ID: 559359
• Molecular Formular: C23H22N4O2
• Molecular Mass: 386.44638
• Monoisotopic Mass: 386.17427596
• SMILES: n1(C2(C(=O)O)CCN(c3c4c(ncc3)ccc(c4)C)CC2)cnc2c1cccc2
• Canonical SMILES: Cc1ccc2c(c1)c(ccn2)N1CCC(CC1)(C(=O)O)n1cnc2c1cccc2
• InChI: InChI=1S/C23H22N4O2/c1-16-6-7-18-17(14-16)20(8-11-24-18)26-12-9-23(10-13-26,22(28)29)27-15-25-19-4-2-3-5-21(19)27/h2-8,11,14-15H,9-10,12-13H2,1H3,(H,28,29)
• InChIKey: NEWHANXNAFPPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-1-yl)-1-(6-methylquinolin-4-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(1,3-benzodiazol-1-yl)-1-(6-methylquinolin-4-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(1H-benzimidazol-1-yl)-1-(6-methylquinolin-4-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.849732
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9309161
• LogD (pH = 7.4): 2.1398416
• Log P: 2.1694567
• Molar Refractivity: 110.9017 cm^3
• Polarizability: 44.60799 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: 3.8
• LOG S: -5.98
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 3