6-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidine-1-carbonyl]quinoline

• ChemBase ID: 648107
• Molecular Formular: C23H22N4O
• Molecular Mass: 370.44698
• Monoisotopic Mass: 370.17936134
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)c2cc3c(nccc3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H22N4O/c28-23(18-9-10-19-17(14-18)6-3-11-24-19)27-12-4-5-16(15-27)13-22-25-20-7-1-2-8-21(20)26-22/h1-3,6-11,14,16H,4-5,12-13,15H2,(H,25,26)
• InChIKey: OLYDKBQEKCPDCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1260862
• LogD (pH = 7.4): 3.3702698
• Log P: 3.374473
• Molar Refractivity: 108.4966 cm^3
• Polarizability: 44.075886 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -5.06
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3