2-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl}pyrrolidine-1-carboxamide

• ChemBase ID: 680686
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: N1(C(C(=O)N2CC(=O)N(Cc3cc(c(cc3)C)C)CC2)CCC1)C(=O)N
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)C(=O)C1CCCN1C(=O)N
• InChI: InChI=1S/C19H26N4O3/c1-13-5-6-15(10-14(13)2)11-21-8-9-22(12-17(21)24)18(25)16-4-3-7-23(16)19(20)26/h5-6,10,16H,3-4,7-9,11-12H2,1-2H3,(H2,20,26)
• InChIKey: SVANNDCINGQAQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl}pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl}pyrrolidine-1-carboxamide
• Synonyms: 2-{[4-(3,4-dimethylbenzyl)-3-oxo-1-piperazinyl]carbonyl}-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.589536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5178486
• LogD (pH = 7.4): 0.5178486
• Log P: 0.5178486
• Molar Refractivity: 98.3487 cm^3
• Polarizability: 37.446373 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.22
• LOG S: -2.94
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 3