8-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]quinoline

• ChemBase ID: 533893
• Molecular Formular: C23H22N4O
• Molecular Mass: 370.44698
• Monoisotopic Mass: 370.17936134
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2c3ncccc3ccc2)CCC1
• Canonical SMILES: O=C(c1cccc2c1nccc2)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H22N4O/c1-15-6-2-11-19-20(15)26-22(25-19)17-9-5-13-27(14-17)23(28)18-10-3-7-16-8-4-12-24-21(16)18/h2-4,6-8,10-12,17H,5,9,13-14H2,1H3,(H,25,26)
• InChIKey: XHVZXOYYNWQBAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]quinoline
• IUPAC Traditional name: 8-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]quinoline
• Synonyms: 8-{[3-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.43426
• LogD (pH = 7.4): 3.7704253
• Log P: 3.777247
• Molar Refractivity: 108.8857 cm^3
• Polarizability: 43.999516 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: 1.83
• LOG S: -4.57
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2