2-(3-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 331853
• Molecular Formular: C23H31NO4
• Molecular Mass: 385.49654
• Monoisotopic Mass: 385.22530848
• SMILES: N1(Cc2cc(OCCO)ccc2)CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)(CO)CCOc1ccccc1
• InChI: InChI=1S/C23H31NO4/c25-14-16-28-22-8-4-5-20(17-22)18-24-12-9-23(19-26,10-13-24)11-15-27-21-6-2-1-3-7-21/h1-8,17,25-26H,9-16,18-19H2
• InChIKey: WYBFQHMXBJIYNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(3-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]methyl}phenoxy)ethanol
• Synonyms: 2-(3-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)-1-piperidinyl]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.800944
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.36358216
• LogD (pH = 7.4): 1.374775
• Log P: 2.5655723
• Molar Refractivity: 111.0862 cm^3
• Polarizability: 43.567394 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.63
• LOG S: -3.09
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 10