2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(1-phenylcyclopropyl)acetamide

• ChemBase ID: 444907
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: C1(NC(=O)CC2N(Cc3cnccc3)CCNC2=O)(CC1)c1ccccc1
• Canonical SMILES: O=C(NC1(CC1)c1ccccc1)CC1C(=O)NCCN1Cc1cccnc1
• InChI: InChI=1S/C21H24N4O2/c26-19(24-21(8-9-21)17-6-2-1-3-7-17)13-18-20(27)23-11-12-25(18)15-16-5-4-10-22-14-16/h1-7,10,14,18H,8-9,11-13,15H2,(H,23,27)(H,24,26)
• InChIKey: ZXHUJTCRIFCAGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(1-phenylcyclopropyl)acetamide
• IUPAC Traditional name: 2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]-N-(1-phenylcyclopropyl)acetamide
• Synonyms: 2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]-N-(1-phenylcyclopropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.546404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3802536
• LogD (pH = 7.4): 0.86615753
• Log P: 0.87765414
• Molar Refractivity: 102.2399 cm^3
• Polarizability: 39.91822 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -2.02
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6