2-{4-[1-(2-methoxyphenyl)piperidin-4-yl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 498239
• Molecular Formular: C26H37N3O2
• Molecular Mass: 423.59088
• Monoisotopic Mass: 423.28857744
• SMILES: N1(Cc2c(C)cccc2)C(CN(C2CCN(c3c(OC)cccc3)CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)C1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C26H37N3O2/c1-21-7-3-4-8-22(21)19-28-16-17-29(20-24(28)13-18-30)23-11-14-27(15-12-23)25-9-5-6-10-26(25)31-2/h3-10,23-24,30H,11-20H2,1-2H3
• InChIKey: UWPBSMRLJVODTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2930421
• LogD (pH = 7.4): 1.9213878
• Log P: 3.4650633
• Molar Refractivity: 128.9327 cm^3
• Polarizability: 49.680855 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.61
• LOG S: -3.36
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 6