2-[1-(1-methylpiperidin-4-yl)-4-{[4-(2-methylpropyl)phenyl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase ID: 494062
• Molecular Formular: C23H39N3O
• Molecular Mass: 373.57526
• Monoisotopic Mass: 373.30931288
• SMILES: N1(C(CN(CC1)Cc1ccc(CC(C)C)cc1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C23H39N3O/c1-19(2)16-20-4-6-21(7-5-20)17-25-13-14-26(23(18-25)10-15-27)22-8-11-24(3)12-9-22/h4-7,19,22-23,27H,8-18H2,1-3H3
• InChIKey: KIGNOTOFDGJEOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-methylpiperidin-4-yl)-4-{[4-(2-methylpropyl)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(1-methylpiperidin-4-yl)-4-{[4-(2-methylpropyl)phenyl]methyl}piperazin-2-yl]ethanol
• Synonyms: 2-[4-(4-isobutylbenzyl)-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7745185
• LogD (pH = 7.4): 0.42639324
• Log P: 2.9077709
• Molar Refractivity: 115.7216 cm^3
• Polarizability: 45.33835 Å^3
• Polar Surface Area: 29.95 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: 3.75
• LOG S: -1.53
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6