2-{4-[(4-ethynylphenyl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 551963
• Molecular Formular: C23H27FN2O2
• Molecular Mass: 382.4710832
• Monoisotopic Mass: 382.20565633
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2ccc(C#C)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1ccc(cc1)C#C
• InChI: InChI=1S/C23H27FN2O2/c1-3-18-4-6-19(7-5-18)15-25-11-12-26(21(17-25)10-13-27)16-20-8-9-22(28-2)14-23(20)24/h1,4-9,14,21,27H,10-13,15-17H2,2H3
• InChIKey: WIDRSGSYYJIVGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-ethynylphenyl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(4-ethynylphenyl)methyl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[4-(4-ethynylbenzyl)-1-(2-fluoro-4-methoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70579034
• LogD (pH = 7.4): 2.451443
• Log P: 3.051726
• Molar Refractivity: 107.9432 cm^3
• Polarizability: 42.333706 Å^3
• Polar Surface Area: 35.94 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: 4.25
• LOG S: -1.62
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7