3-butyl-4-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-methylpiperazin-2-one

• ChemBase ID: 794500
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: C1(=O)C(N(Cc2c(n3nccc3)ccc(c2)OC)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1cc(OC)ccc1n1cccn1
• InChI: InChI=1S/C20H28N4O2/c1-4-5-7-19-20(25)22(2)12-13-23(19)15-16-14-17(26-3)8-9-18(16)24-11-6-10-21-24/h6,8-11,14,19H,4-5,7,12-13,15H2,1-3H3
• InChIKey: VLVYWCLCONTLOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-4-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-methylpiperazin-2-one
• IUPAC Traditional name: 3-butyl-4-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-1-methylpiperazin-2-one
• Synonyms: 3-butyl-4-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-1-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3875984
• LogD (pH = 7.4): 2.6584055
• Log P: 2.7700818
• Molar Refractivity: 103.3767 cm^3
• Polarizability: 40.340202 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.73
• LOG S: -4.13
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7