4-{[3-(2-aminoethyl)phenyl]methyl}-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase ID: 755443
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: N1(C(=O)CN(Cc2cc(ccc2)CCN)CC1)Cc1ccc(cc1)C
• Canonical SMILES: NCCc1cccc(c1)CN1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H27N3O/c1-17-5-7-19(8-6-17)15-24-12-11-23(16-21(24)25)14-20-4-2-3-18(13-20)9-10-22/h2-8,13H,9-12,14-16,22H2,1H3
• InChIKey: UCXYFABZCIUQLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2-aminoethyl)phenyl]methyl}-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-{[3-(2-aminoethyl)phenyl]methyl}-1-[(4-methylphenyl)methyl]piperazin-2-one
• Synonyms: 4-[3-(2-aminoethyl)benzyl]-1-(4-methylbenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4488983
• LogD (pH = 7.4): 0.17378195
• Log P: 2.5138347
• Molar Refractivity: 103.2141 cm^3
• Polarizability: 39.90055 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.28
• LOG S: -3.61
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 6