2-{4-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 450237
• Molecular Formular: C22H37N3O2
• Molecular Mass: 375.54808
• Monoisotopic Mass: 375.28857744
• SMILES: N1(C(CN(Cc2cc(c(cc2C)OC)C)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C22H37N3O2/c1-17-14-22(27-4)18(2)13-19(17)15-24-10-11-25(21(16-24)7-12-26)20-5-8-23(3)9-6-20/h13-14,20-21,26H,5-12,15-16H2,1-4H3
• InChIKey: TVEHPLPBEKKMLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-(4-methoxy-2,5-dimethylbenzyl)-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6284635
• LogD (pH = 7.4): -0.4262827
• Log P: 2.0873647
• Molar Refractivity: 113.4754 cm^3
• Polarizability: 44.06642 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.66
• LOG S: -1.15
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 5