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

• ChemBase ID: 749521
• Molecular Formular: C23H31NO3
• Molecular Mass: 369.49714
• Monoisotopic Mass: 369.23039386
• SMILES: N1(CC(Cc2c(C)cccc2)(CO)CCC1)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)(CO)Cc1ccccc1C
• InChI: InChI=1S/C23H31NO3/c1-19-5-2-3-6-21(19)15-23(18-26)11-4-12-24(17-23)16-20-7-9-22(10-8-20)27-14-13-25/h2-3,5-10,25-26H,4,11-18H2,1H3
• InChIKey: KPMLBXKAPNZOAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.779767
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39981884
• LogD (pH = 7.4): 2.0836458
• Log P: 3.471232
• Molar Refractivity: 109.8798 cm^3
• Polarizability: 42.745564 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.13
• LOG S: -2.44
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 8