6-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]quinoline

• ChemBase ID: 831502
• Molecular Formular: C23H22N4O
• Molecular Mass: 370.44698
• Monoisotopic Mass: 370.17936134
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2cc3c(nccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C23H22N4O/c1-15-4-2-6-20-21(15)26-22(25-20)16-9-12-27(13-10-16)23(28)18-7-8-19-17(14-18)5-3-11-24-19/h2-8,11,14,16H,9-10,12-13H2,1H3,(H,25,26)
• InChIKey: AGFJPKIDYLADBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]quinoline
• IUPAC Traditional name: 6-[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]quinoline
• Synonyms: 6-{[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2526193
• LogD (pH = 7.4): 3.6139467
• Log P: 3.6213393
• Molar Refractivity: 109.0397 cm^3
• Polarizability: 43.994705 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.6
• LOG S: -5.23
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2