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

• ChemBase ID: 618282
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: N1(C(=O)CN2CCCC2)CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)C(=O)CN1CCCC1
• InChI: InChI=1S/C18H25N3O2/c1-15-5-4-6-16(11-15)12-20-9-10-21(14-18(20)23)17(22)13-19-7-2-3-8-19/h4-6,11H,2-3,7-10,12-14H2,1H3
• InChIKey: DQYLVCBGRZLCOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylphenyl)methyl]-4-[2-(pyrrolidin-1-yl)acetyl]piperazin-2-one
• IUPAC Traditional name: 1-[(3-methylphenyl)methyl]-4-[2-(pyrrolidin-1-yl)acetyl]piperazin-2-one
• Synonyms: 1-(3-methylbenzyl)-4-(1-pyrrolidinylacetyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.415157
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1097792
• LogD (pH = 7.4): 0.5348064
• Log P: 0.8991221
• Molar Refractivity: 90.6143 cm^3
• Polarizability: 34.83244 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.73
• LOG S: -2.98
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4