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

• ChemBase ID: 489402
• Molecular Formular: C16H25NO2
• Molecular Mass: 263.3752
• Monoisotopic Mass: 263.18852905
• SMILES: N1(Cc2cc(O)ccc2)C(CCCOC)CCCC1
• Canonical SMILES: COCCCC1CCCCN1Cc1cccc(c1)O
• InChI: InChI=1S/C16H25NO2/c1-19-11-5-8-15-7-2-3-10-17(15)13-14-6-4-9-16(18)12-14/h4,6,9,12,15,18H,2-3,5,7-8,10-11,13H2,1H3
• InChIKey: PHDMUQLAFSVDQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.645413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19690509
• LogD (pH = 7.4): 1.331467
• Log P: 2.4003198
• Molar Refractivity: 78.9473 cm^3
• Polarizability: 30.842134 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -1.56
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6