(3S)-3-benzyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-one

• ChemBase ID: 335937
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1([C@H](C(=O)NCC1)Cc1ccccc1)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCNC(=O)[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-15-12-20(25-3)16(2)11-18(15)14-23-10-9-22-21(24)19(23)13-17-7-5-4-6-8-17/h4-8,11-12,19H,9-10,13-14H2,1-3H3,(H,22,24)/t19-/m0/s1
• InChIKey: APUZYMPEFCPLGR-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-benzyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: (3S)-3-benzyl-4-[(4-methoxy-2,5-dimethylphenyl)methyl]piperazin-2-one
• Synonyms: (3S)-3-benzyl-4-(4-methoxy-2,5-dimethylbenzyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.22329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.10861
• LogD (pH = 7.4): 3.549337
• Log P: 3.7320964
• Molar Refractivity: 101.0937 cm^3
• Polarizability: 39.033245 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.16
• LOG S: -4.37
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5