1-{4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-3-hydroxypropan-1-one

• ChemBase ID: 847155
• Molecular Formular: C16H22F2N2O3
• Molecular Mass: 328.3542864
• Monoisotopic Mass: 328.15984901
• SMILES: N1(C(=O)CCO)CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)C(=O)CCO
• InChI: InChI=1S/C16H22F2N2O3/c17-14-2-1-12(9-15(14)18)10-19-5-6-20(16(23)4-8-22)11-13(19)3-7-21/h1-2,9,13,21-22H,3-8,10-11H2
• InChIKey: ZYWMQUNYNLNRID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-3-hydroxypropan-1-one
• IUPAC Traditional name: 1-{4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-3-hydroxypropan-1-one
• Synonyms: 3-[4-(3,4-difluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]-3-oxo-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.538894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4009439
• LogD (pH = 7.4): 0.11080531
• Log P: 0.12344986
• Molar Refractivity: 82.5843 cm^3
• Polarizability: 31.432627 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.03
• LOG S: -2.93
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6