2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-8-methoxyquinoline

• ChemBase ID: 607164
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(c2nc3c(OC)cccc3cc2)CCC1
• Canonical SMILES: COc1cccc2c1nc(cc2)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H22N4O/c1-27-19-10-4-6-15-11-12-20(25-21(15)19)26-13-5-7-16(14-26)22-23-17-8-2-3-9-18(17)24-22/h2-4,6,8-12,16H,5,7,13-14H2,1H3,(H,23,24)
• InChIKey: VUCZFHNCTYPIOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-8-methoxyquinoline
• IUPAC Traditional name: 2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-8-methoxyquinoline
• Synonyms: 2-[3-(1H-benzimidazol-2-yl)-1-piperidinyl]-8-methoxyquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.27812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9863846
• LogD (pH = 7.4): 4.4973083
• Log P: 4.510663
• Molar Refractivity: 106.178 cm^3
• Polarizability: 42.98737 Å^3
• Polar Surface Area: 54.04 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: 2.65
• LOG S: -5.19
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 3