4-(isoquinolin-1-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 641439
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: N1(c2c3c(ccn2)cccc3)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)c1nccc2c1cccc2
• InChI: InChI=1S/C21H21N3O2/c1-26-18-7-4-5-16(13-18)14-23-11-12-24(15-20(23)25)21-19-8-3-2-6-17(19)9-10-22-21/h2-10,13H,11-12,14-15H2,1H3
• InChIKey: QDCBSEKJUVQHGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(isoquinolin-1-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-(isoquinolin-1-yl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: 4-(1-isoquinolinyl)-1-(3-methoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.46361
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9507637
• LogD (pH = 7.4): 2.8939962
• Log P: 2.9612212
• Molar Refractivity: 101.9004 cm^3
• Polarizability: 39.88744 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.44
• LOG S: -3.82
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4