2-{1-[(3,4-difluorophenyl)methyl]-4-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 864293
• Molecular Formular: C21H33F2N3O
• Molecular Mass: 381.5030264
• Monoisotopic Mass: 381.25916913
• SMILES: N1(CC(N(Cc2cc(c(cc2)F)F)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H33F2N3O/c1-16(2)24-8-5-18(6-9-24)26-11-10-25(19(15-26)7-12-27)14-17-3-4-20(22)21(23)13-17/h3-4,13,16,18-19,27H,5-12,14-15H2,1-2H3
• InChIKey: ZGYMLCPHDOXHEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4-difluorophenyl)methyl]-4-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(3,4-difluorophenyl)methyl]-4-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• Synonyms: 2-[1-(3,4-difluorobenzyl)-4-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7098627
• LogD (pH = 7.4): -0.12348513
• Log P: 2.27698
• Molar Refractivity: 106.53 cm^3
• Polarizability: 41.00039 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -1.59
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 5