2-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 427177
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: N1(C(c2ncccc2)CCCC1)Cc1nc2c(c(c1)O)cccc2
• Canonical SMILES: Oc1cc(CN2CCCCC2c2ccccn2)nc2c1cccc2
• InChI: InChI=1S/C20H21N3O/c24-20-13-15(22-17-8-2-1-7-16(17)20)14-23-12-6-4-10-19(23)18-9-3-5-11-21-18/h1-3,5,7-9,11,13,19H,4,6,10,12,14H2,(H,22,24)
• InChIKey: CXAZKXGMZWVSKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 2-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}quinolin-4-ol
• Synonyms: 2-[(2-pyridin-2-ylpiperidin-1-yl)methyl]quinolin-4-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.92
• LOG S: -1.72
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 93.8015 cm^3
• Polarizability: 38.14123 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.02284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7226214
• LogD (pH = 7.4): 3.471904
• Log P: 3.5007987