5-benzyl-4-(cyclopropylmethyl)-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase ID: 495993
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: N1(C(=O)CN(C(C1)Cc1ccccc1)CC1CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(Cc2ccccc2)N(CC1=O)CC1CC1
• InChI: InChI=1S/C22H26N2O2/c1-26-21-9-5-8-19(13-21)24-15-20(12-17-6-3-2-4-7-17)23(16-22(24)25)14-18-10-11-18/h2-9,13,18,20H,10-12,14-16H2,1H3
• InChIKey: FLHMDZHVDZNKKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-4-(cyclopropylmethyl)-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC Traditional name: 5-benzyl-4-(cyclopropylmethyl)-1-(3-methoxyphenyl)piperazin-2-one
• Synonyms: 5-benzyl-4-(cyclopropylmethyl)-1-(3-methoxyphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.526735
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8829671
• LogD (pH = 7.4): 3.3135767
• Log P: 3.4908032
• Molar Refractivity: 102.9399 cm^3
• Polarizability: 40.290356 Å^3
• Polar Surface Area: 32.78 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: 4.2
• LOG S: -5.34
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6