[2-({4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase ID: 834965
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: n1n(c(cc1C)C)CCCN1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C20H30N4O/c1-17-14-18(2)24(21-17)9-5-8-22-10-12-23(13-11-22)15-19-6-3-4-7-20(19)16-25/h3-4,6-7,14,25H,5,8-13,15-16H2,1-2H3
• InChIKey: MSSFFVATEMNDFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-({4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC Traditional name: [2-({4-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazin-1-yl}methyl)phenyl]methanol
• Synonyms: [2-({4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]piperazin-1-yl}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.946132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2553287
• LogD (pH = 7.4): 0.500307
• Log P: 1.6148846
• Molar Refractivity: 115.0657 cm^3
• Polarizability: 39.692173 Å^3
• Polar Surface Area: 44.53 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: 2.38
• LOG S: -2.72
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 7