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

• ChemBase ID: 554751
• Molecular Formular: C17H32N4O
• Molecular Mass: 308.46218
• Monoisotopic Mass: 308.25761166
• SMILES: N1(C(CN(CC1)CCCn1nccc1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCCn2cccn2)CCN1CC(C)(C)C
• InChI: InChI=1S/C17H32N4O/c1-17(2,3)15-20-12-11-19(14-16(20)6-13-22)8-5-10-21-9-4-7-18-21/h4,7,9,16,22H,5-6,8,10-15H2,1-3H3
• InChIKey: BCRLPSSSCXQOMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8938805
• LogD (pH = 7.4): -0.3725892
• Log P: 1.3787585
• Molar Refractivity: 102.8662 cm^3
• Polarizability: 35.7836 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -1.3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 8