{3-[(2-methylphenyl)methyl]-1-(quinolin-2-ylmethyl)piperidin-3-yl}methanol

• ChemBase ID: 761787
• Molecular Formular: C24H28N2O
• Molecular Mass: 360.49192
• Monoisotopic Mass: 360.22016353
• SMILES: n1c2c(ccc1CN1CC(Cc3c(C)cccc3)(CO)CCC1)cccc2
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc2c(n1)cccc2)Cc1ccccc1C
• InChI: InChI=1S/C24H28N2O/c1-19-7-2-3-9-21(19)15-24(18-27)13-6-14-26(17-24)16-22-12-11-20-8-4-5-10-23(20)25-22/h2-5,7-12,27H,6,13-18H2,1H3
• InChIKey: KYKRKJORORNGTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2-methylphenyl)methyl]-1-(quinolin-2-ylmethyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(2-methylphenyl)methyl]-1-(quinolin-2-ylmethyl)piperidin-3-yl}methanol
• Synonyms: [3-(2-methylbenzyl)-1-(2-quinolinylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.012504
• LogD (pH = 7.4): 3.783654
• Log P: 4.5581317
• Molar Refractivity: 110.5234 cm^3
• Polarizability: 44.481686 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: 3.97
• LOG S: -3.45
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5