5-(naphthalen-1-ylmethyl)-5-{3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl}pyrrolidin-2-one

• ChemBase ID: 331880
• Molecular Formular: C27H31N3O2S
• Molecular Mass: 461.61894
• Monoisotopic Mass: 461.21369825
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2c3c(ccc2)cccc3)CCN(Cc2cscc2)CC1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(CC1)Cc1cscc1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H31N3O2S/c31-25-8-11-27(28-25,18-23-6-3-5-22-4-1-2-7-24(22)23)12-9-26(32)30-15-13-29(14-16-30)19-21-10-17-33-20-21/h1-7,10,17,20H,8-9,11-16,18-19H2,(H,28,31)
• InChIKey: NFZZOXPTYBGXKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(naphthalen-1-ylmethyl)-5-{3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-(naphthalen-1-ylmethyl)-5-{3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl}pyrrolidin-2-one
• Synonyms: 5-(1-naphthylmethyl)-5-{3-oxo-3-[4-(3-thienylmethyl)-1-piperazinyl]propyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508071
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.149064
• LogD (pH = 7.4): 3.3183262
• Log P: 3.402639
• Molar Refractivity: 132.5586 cm^3
• Polarizability: 52.50614 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.15
• LOG S: -2.69
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7