N-(carbamoylmethyl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide

• ChemBase ID: 784506
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: C1(C(=O)NCCN1CCCc1ccccc1)CC(=O)NCC(=O)N
• Canonical SMILES: O=C(CC1N(CCCc2ccccc2)CCNC1=O)NCC(=O)N
• InChI: InChI=1S/C17H24N4O3/c18-15(22)12-20-16(23)11-14-17(24)19-8-10-21(14)9-4-7-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H2,18,22)(H,19,24)(H,20,23)
• InChIKey: RKNQZUCMIJVDEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(carbamoylmethyl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-(carbamoylmethyl)-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• Synonyms: N~2~-{[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetyl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.010832
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2310593
• LogD (pH = 7.4): -0.79461455
• Log P: -0.61420923
• Molar Refractivity: 89.9462 cm^3
• Polarizability: 34.95504 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.63
• LOG S: -2.4
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 8