N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 497162
• Molecular Formular: C25H31N3O2
• Molecular Mass: 405.53254
• Monoisotopic Mass: 405.24162725
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC1=CCCCC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C25H31N3O2/c29-24(26-14-13-19-7-2-1-3-8-19)17-23-25(30)27-15-16-28(23)18-21-11-6-10-20-9-4-5-12-22(20)21/h4-7,9-12,23H,1-3,8,13-18H2,(H,26,29)(H,27,30)
• InChIKey: UMEZBMHFCGDTSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.315593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4414252
• LogD (pH = 7.4): 2.870096
• Log P: 3.0463157
• Molar Refractivity: 120.4066 cm^3
• Polarizability: 47.730896 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.77
• LOG S: -2.87
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7