N-(5-chloro-2-methylphenyl)-3-oxo-3-[3-oxo-2-(propan-2-yl)piperazin-1-yl]propanamide

• ChemBase ID: 569461
• Molecular Formular: C17H22ClN3O3
• Molecular Mass: 351.82788
• Monoisotopic Mass: 351.13496926
• SMILES: N1(C(=O)CC(=O)Nc2cc(ccc2C)Cl)C(C(=O)NCC1)C(C)C
• Canonical SMILES: CC(C1C(=O)NCCN1C(=O)CC(=O)Nc1cc(Cl)ccc1C)C
• InChI: InChI=1S/C17H22ClN3O3/c1-10(2)16-17(24)19-6-7-21(16)15(23)9-14(22)20-13-8-12(18)5-4-11(13)3/h4-5,8,10,16H,6-7,9H2,1-3H3,(H,19,24)(H,20,22)
• InChIKey: LKPTUDLJLJTPCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methylphenyl)-3-oxo-3-[3-oxo-2-(propan-2-yl)piperazin-1-yl]propanamide
• IUPAC Traditional name: N-(5-chloro-2-methylphenyl)-3-(2-isopropyl-3-oxopiperazin-1-yl)-3-oxopropanamide
• Synonyms: N-(5-chloro-2-methylphenyl)-3-(2-isopropyl-3-oxopiperazin-1-yl)-3-oxopropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.902964
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0405114
• LogD (pH = 7.4): 2.0405102
• Log P: 2.0405116
• Molar Refractivity: 93.0507 cm^3
• Polarizability: 35.31844 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.95
• LOG S: -4.28
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4