N-[3-(2-benzyl-3-oxopiperazine-1-carbonyl)phenyl]propanamide

• ChemBase ID: 664035
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: N1(C(=O)c2cc(NC(=O)CC)ccc2)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N1CCNC(=O)C1Cc1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-2-19(25)23-17-10-6-9-16(14-17)21(27)24-12-11-22-20(26)18(24)13-15-7-4-3-5-8-15/h3-10,14,18H,2,11-13H2,1H3,(H,22,26)(H,23,25)
• InChIKey: DEILLCLLIHCMNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-benzyl-3-oxopiperazine-1-carbonyl)phenyl]propanamide
• IUPAC Traditional name: N-[3-(2-benzyl-3-oxopiperazine-1-carbonyl)phenyl]propanamide
• Synonyms: N-{3-[(2-benzyl-3-oxopiperazin-1-yl)carbonyl]phenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500139
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1577668
• LogD (pH = 7.4): 2.1577666
• Log P: 2.1577668
• Molar Refractivity: 104.3671 cm^3
• Polarizability: 39.16547 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.52
• LOG S: -4.01
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5