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

• ChemBase ID: 602095
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)C(c2ccccc2)CC)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)C(c1ccccc1)CC
• InChI: InChI=1S/C22H26N2O3/c1-3-20(18-9-5-4-6-10-18)22(26)24-13-12-23(21(25)16-24)15-17-8-7-11-19(14-17)27-2/h4-11,14,20H,3,12-13,15-16H2,1-2H3
• InChIKey: KTYINZIGWDFGSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.416126
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7526283
• LogD (pH = 7.4): 2.7526283
• Log P: 2.7526283
• Molar Refractivity: 104.9637 cm^3
• Polarizability: 40.696056 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.98
• LOG S: -4.42
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6