2-[1-(2,2-dimethylpropyl)-4-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 562636
• Molecular Formular: C16H30N4O
• Molecular Mass: 294.4356
• Monoisotopic Mass: 294.2419616
• SMILES: N1(C(CN(Cc2[nH]nc(c2)C)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C16H30N4O/c1-13-9-14(18-17-13)10-19-6-7-20(12-16(2,3)4)15(11-19)5-8-21/h9,15,21H,5-8,10-12H2,1-4H3,(H,17,18)
• InChIKey: YBILIRBYGBYONT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 33.93767 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.588491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9471519
• LogD (pH = 7.4): -0.28738233
• Log P: 1.1692463
• Molar Refractivity: 87.7774 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 2.22
• LOG S: -0.91