2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[3-(1H-pyrazol-1-yl)propyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 486572
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: N1(C(CN(CC1)CCCn1nccc1)CCO)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: OCCC1CN(CCCn2cccn2)CCN1Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C21H32N4O3/c1-27-20-13-18(14-21(15-20)28-2)16-24-11-10-23(17-19(24)5-12-26)7-4-9-25-8-3-6-22-25/h3,6,8,13-15,19,26H,4-5,7,9-12,16-17H2,1-2H3
• InChIKey: NLXDRFBJYXLTBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[3-(1H-pyrazol-1-yl)propyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-4-[3-(pyrazol-1-yl)propyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-(3,5-dimethoxybenzyl)-4-[3-(1H-pyrazol-1-yl)propyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7783375
• LogD (pH = 7.4): -0.043415297
• Log P: 1.165585
• Molar Refractivity: 122.2629 cm^3
• Polarizability: 43.04189 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.44
• LOG S: -1.39
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 8