5-butyl-1-(4-chlorophenyl)-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazin-2-one

• ChemBase ID: 722690
• Molecular Formular: C20H24ClN3O2
• Molecular Mass: 373.87646
• Monoisotopic Mass: 373.1557047
• SMILES: N1(C(=O)c2n(ccc2)C)CC(=O)N(CC1CCCC)c1ccc(cc1)Cl
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)c1cccn1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H24ClN3O2/c1-3-4-6-17-13-23(16-10-8-15(21)9-11-16)19(25)14-24(17)20(26)18-7-5-12-22(18)2/h5,7-12,17H,3-4,6,13-14H2,1-2H3
• InChIKey: RHGHIUWZMFAYHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-1-(4-chlorophenyl)-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazin-2-one
• IUPAC Traditional name: 5-butyl-1-(4-chlorophenyl)-4-(1-methylpyrrole-2-carbonyl)piperazin-2-one
• Synonyms: 5-butyl-1-(4-chlorophenyl)-4-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2781315
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5319052
• LogD (pH = 7.4): 3.5319052
• Log P: 3.5319054
• Molar Refractivity: 102.9212 cm^3
• Polarizability: 39.30182 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.7
• LOG S: -4.23
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 5