N-(2,3-dihydro-1H-inden-2-yl)-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 439917
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1Cc2c(C1)cccc2)Cc1cnccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccnc1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H24N4O2/c26-20(24-18-10-16-5-1-2-6-17(16)11-18)12-19-21(27)23-8-9-25(19)14-15-4-3-7-22-13-15/h1-7,13,18-19H,8-12,14H2,(H,23,27)(H,24,26)
• InChIKey: BJHKTEPNBJIWNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3414972
• LogD (pH = 7.4): 0.86363196
• Log P: 0.87663764
• Molar Refractivity: 102.8739 cm^3
• Polarizability: 39.918194 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.38
• LOG S: -2.0
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5