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

• ChemBase ID: 862795
• Molecular Formular: C26H37N3O2
• Molecular Mass: 423.59088
• Monoisotopic Mass: 423.28857744
• SMILES: N1(CC(N(Cc2cc(OC)ccc2)CC1)CCO)C1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)C1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C26H37N3O2/c1-21-6-3-4-9-26(21)27-13-10-23(11-14-27)29-16-15-28(24(20-29)12-17-30)19-22-7-5-8-25(18-22)31-2/h3-9,18,23-24,30H,10-17,19-20H2,1-2H3
• InChIKey: GDIWPBQWHPQJDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-methoxyphenyl)methyl]-4-[1-(2-methylphenyl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(3-methoxyphenyl)methyl]-4-[1-(2-methylphenyl)piperidin-4-yl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(3-methoxybenzyl)-4-[1-(2-methylphenyl)-4-piperidinyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.32518226
• LogD (pH = 7.4): 2.011718
• Log P: 3.4650633
• Molar Refractivity: 128.9327 cm^3
• Polarizability: 49.679436 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: 4.44
• LOG S: -3.58
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 6