3-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 679993
• Molecular Formular: C19H24N2O
• Molecular Mass: 296.40666
• Monoisotopic Mass: 296.1888634
• SMILES: N1(Cc2cc(O)ccc2)C(CCc2ncccc2)CCCC1
• Canonical SMILES: Oc1cccc(c1)CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C19H24N2O/c22-19-9-5-6-16(14-19)15-21-13-4-2-8-18(21)11-10-17-7-1-3-12-20-17/h1,3,5-7,9,12,14,18,22H,2,4,8,10-11,13,15H2
• InChIKey: ONEYDGPWAGJMIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 3-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)phenol
• Synonyms: 3-{[2-(2-pyridin-2-ylethyl)piperidin-1-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.610862
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40544897
• LogD (pH = 7.4): 2.020896
• Log P: 3.1713839
• Molar Refractivity: 89.7817 cm^3
• Polarizability: 35.107533 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: 3.04
• LOG S: -1.07
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 5