1-(4-ethylpiperazin-1-yl)-3-(3-{[(prop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 685930
• Molecular Formular: C19H31N3O2
• Molecular Mass: 333.46834
• Monoisotopic Mass: 333.24162725
• SMILES: N1(CC(COc2cc(CNCC=C)ccc2)O)CCN(CC1)CC
• Canonical SMILES: C=CCNCc1cccc(c1)OCC(CN1CCN(CC1)CC)O
• InChI: InChI=1S/C19H31N3O2/c1-3-8-20-14-17-6-5-7-19(13-17)24-16-18(23)15-22-11-9-21(4-2)10-12-22/h3,5-7,13,18,20,23H,1,4,8-12,14-16H2,2H3
• InChIKey: RUDAVSPYCJGIEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylpiperazin-1-yl)-3-(3-{[(prop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-(4-ethylpiperazin-1-yl)-3-{3-[(prop-2-en-1-ylamino)methyl]phenoxy}propan-2-ol
• Synonyms: 1-{3-[(allylamino)methyl]phenoxy}-3-(4-ethyl-1-piperazinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078927
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.072092
• LogD (pH = 7.4): -0.8075421
• Log P: 1.6974103
• Molar Refractivity: 99.7122 cm^3
• Polarizability: 39.185337 Å^3
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.1
• LOG S: -0.63
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 9