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

• ChemBase ID: 537966
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(O)CCCCC1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2)NCC1(O)CCCCC1
• InChI: InChI=1S/C24H31N3O3/c28-22(26-17-24(30)10-4-1-5-11-24)15-21-23(29)25-12-13-27(21)16-18-8-9-19-6-2-3-7-20(19)14-18/h2-3,6-9,14,21,30H,1,4-5,10-13,15-17H2,(H,25,29)(H,26,28)
• InChIKey: MUAUDTBDYAWFLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0344
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.763184
• LogD (pH = 7.4): 1.9219933
• Log P: 2.0039341
• Molar Refractivity: 116.3297 cm^3
• Polarizability: 46.719337 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.77
• LOG S: -2.79
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6