{1-[(3-chloropyridin-4-yl)methyl]-3-(2-methylpropyl)piperidin-3-yl}methanol

• ChemBase ID: 458278
• Molecular Formular: C16H25ClN2O
• Molecular Mass: 296.8355
• Monoisotopic Mass: 296.16554111
• SMILES: N1(Cc2c(Cl)cncc2)CC(CC(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccncc1Cl)CC(C)C
• InChI: InChI=1S/C16H25ClN2O/c1-13(2)8-16(12-20)5-3-7-19(11-16)10-14-4-6-18-9-15(14)17/h4,6,9,13,20H,3,5,7-8,10-12H2,1-2H3
• InChIKey: OECOUSUJBCKWBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(3-chloropyridin-4-yl)methyl]-3-(2-methylpropyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[(3-chloropyridin-4-yl)methyl]-3-(2-methylpropyl)piperidin-3-yl}methanol
• Synonyms: {1-[(3-chloropyridin-4-yl)methyl]-3-isobutylpiperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5197551
• LogD (pH = 7.4): 2.2489097
• Log P: 2.7897398
• Molar Refractivity: 83.7856 cm^3
• Polarizability: 32.981895 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -2.78
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5