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

• ChemBase ID: 527805
• Molecular Formular: C20H33N3O3
• Molecular Mass: 363.49432
• Monoisotopic Mass: 363.25219193
• SMILES: N1(Cc2c(OCCN3CCOCC3)cccc2)CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccccc1OCCN1CCOCC1
• InChI: InChI=1S/C20H33N3O3/c1-21-7-8-23(17-19(21)6-12-24)16-18-4-2-3-5-20(18)26-15-11-22-9-13-25-14-10-22/h2-5,19,24H,6-17H2,1H3
• InChIKey: GRJGYEDQKHNHSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-methyl-4-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-methyl-4-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)piperazin-2-yl]ethanol
• Synonyms: 2-{1-methyl-4-[2-(2-morpholin-4-ylethoxy)benzyl]piperazin-2-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921778
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9373462
• LogD (pH = 7.4): -0.13678776
• Log P: 0.83385974
• Molar Refractivity: 105.0355 cm^3
• Polarizability: 41.2168 Å^3
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.32
• LOG S: -0.57
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 8