4-[2-(1-{[3-(hydroxymethyl)-4-methoxyphenyl]methyl}piperidin-2-yl)ethyl]phenol

• ChemBase ID: 457989
• Molecular Formular: C22H29NO3
• Molecular Mass: 355.47056
• Monoisotopic Mass: 355.21474379
• SMILES: N1(Cc2cc(c(cc2)OC)CO)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: COc1ccc(cc1CO)CN1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C22H29NO3/c1-26-22-12-8-18(14-19(22)16-24)15-23-13-3-2-4-20(23)9-5-17-6-10-21(25)11-7-17/h6-8,10-12,14,20,24-25H,2-5,9,13,15-16H2,1H3
• InChIKey: AWCGPEDTEDLXGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1-{[3-(hydroxymethyl)-4-methoxyphenyl]methyl}piperidin-2-yl)ethyl]phenol
• IUPAC Traditional name: 4-[2-(1-{[3-(hydroxymethyl)-4-methoxyphenyl]methyl}piperidin-2-yl)ethyl]phenol
• Synonyms: 4-(2-{1-[3-(hydroxymethyl)-4-methoxybenzyl]piperidin-2-yl}ethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.343874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7291648
• LogD (pH = 7.4): 2.15819
• Log P: 3.7997675
• Molar Refractivity: 105.6415 cm^3
• Polarizability: 40.95744 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.85
• LOG S: -3.49
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 7