2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(1H-pyrazole-3-carbonyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 764962
• Molecular Formular: C18H23FN4O3
• Molecular Mass: 362.3986232
• Monoisotopic Mass: 362.17541884
• SMILES: N1(C(=O)c2n[nH]cc2)CC(N(Cc2c(cc(cc2)OC)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C18H23FN4O3/c1-26-15-3-2-13(16(19)10-15)11-22-7-8-23(12-14(22)5-9-24)18(25)17-4-6-20-21-17/h2-4,6,10,14,24H,5,7-9,11-12H2,1H3,(H,20,21)
• InChIKey: CKXLSCCYGKYZLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(1H-pyrazole-3-carbonyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(1H-pyrazole-3-carbonyl)piperazin-2-yl}ethanol
• Synonyms: 2-[1-(2-fluoro-4-methoxybenzyl)-4-(1H-pyrazol-3-ylcarbonyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.309801
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5075337
• LogD (pH = 7.4): 0.9374993
• Log P: 0.94752073
• Molar Refractivity: 96.4154 cm^3
• Polarizability: 36.127426 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.71
• LOG S: -2.55
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 6