4-[(2-aminopyridin-3-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase ID: 561358
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: N1(C(=O)CN(Cc2c(nccc2)N)CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)Cc1cccnc1N
• InChI: InChI=1S/C18H22N4O/c1-14-4-6-15(7-5-14)11-22-10-9-21(13-17(22)23)12-16-3-2-8-20-18(16)19/h2-8H,9-13H2,1H3,(H2,19,20)
• InChIKey: ZRLCFWPGSXNVBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-aminopyridin-3-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-[(2-aminopyridin-3-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• Synonyms: 4-[(2-amino-3-pyridinyl)methyl]-1-(4-methylbenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0268713
• LogD (pH = 7.4): 1.633517
• Log P: 1.6472641
• Molar Refractivity: 92.8427 cm^3
• Polarizability: 34.980167 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.44
• LOG S: -2.69
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 4