2-(1-benzyl-3-oxopiperazin-2-yl)-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

• ChemBase ID: 449316
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1nccc1)Cc1ccccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1)NCCCn1cccn1
• InChI: InChI=1S/C19H25N5O2/c25-18(20-8-4-11-24-12-5-9-22-24)14-17-19(26)21-10-13-23(17)15-16-6-2-1-3-7-16/h1-3,5-7,9,12,17H,4,8,10-11,13-15H2,(H,20,25)(H,21,26)
• InChIKey: YIZOCBIDHFHBCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[3-(1H-pyrazol-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[3-(pyrazol-1-yl)propyl]acetamide
• Synonyms: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111727
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.88238513
• LogD (pH = 7.4): 0.20386903
• Log P: 0.27106085
• Molar Refractivity: 110.5412 cm^3
• Polarizability: 38.363056 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.65
• LOG S: -1.61
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8