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

• ChemBase ID: 792691
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c1(CN2CC(OCc3cnccc3)CCC2)c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(c(c1)CN1CCCC(C1)OCc1cccnc1)O
• InChI: InChI=1S/C19H24N2O2/c1-15-6-7-19(22)17(10-15)12-21-9-3-5-18(13-21)23-14-16-4-2-8-20-11-16/h2,4,6-8,10-11,18,22H,3,5,9,12-14H2,1H3
• InChIKey: KVBCUPOFBIQRDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}phenol
• IUPAC Traditional name: 4-methyl-2-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}phenol
• Synonyms: 4-methyl-2-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.560133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24502714
• LogD (pH = 7.4): 1.3013124
• Log P: 2.2905455
• Molar Refractivity: 92.3332 cm^3
• Polarizability: 35.770782 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -0.98
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5