2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase ID: 330381
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncccc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCc1ccccn1
• InChI: InChI=1S/C23H24N4O2/c28-22(26-15-20-7-3-4-10-24-20)14-21-23(29)25-11-12-27(21)16-17-8-9-18-5-1-2-6-19(18)13-17/h1-10,13,21H,11-12,14-16H2,(H,25,29)(H,26,28)
• InChIKey: RLKJSLLRUAKUDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.024501
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3420694
• LogD (pH = 7.4): 1.4836382
• Log P: 1.5592695
• Molar Refractivity: 111.0671 cm^3
• Polarizability: 44.484623 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: 2.5
• LOG S: -2.54
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6