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

• ChemBase ID: 503372
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncccc1C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCc1ncccc1C
• InChI: InChI=1S/C24H26N4O2/c1-17-6-5-11-25-21(17)15-27-23(29)14-22-24(30)26-12-13-28(22)16-19-9-4-8-18-7-2-3-10-20(18)19/h2-11,22H,12-16H2,1H3,(H,26,30)(H,27,29)
• InChIKey: ORQPHZLODGNITF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.131998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4549447
• LogD (pH = 7.4): 1.9060445
• Log P: 2.072691
• Molar Refractivity: 116.1083 cm^3
• Polarizability: 46.25218 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: 2.95
• LOG S: -1.95
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6