2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide

• ChemBase ID: 419777
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCOCC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCC1CCOCC1
• InChI: InChI=1S/C23H29N3O3/c27-22(25-15-17-8-12-29-13-9-17)14-21-23(28)24-10-11-26(21)16-19-6-3-5-18-4-1-2-7-20(18)19/h1-7,17,21H,8-16H2,(H,24,28)(H,25,27)
• InChIKey: LZYOXGDRICCFMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide
• IUPAC Traditional name: 2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide
• Synonyms: 2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369154
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21210676
• LogD (pH = 7.4): 1.2165661
• Log P: 1.3927838
• Molar Refractivity: 112.4271 cm^3
• Polarizability: 44.949905 Å^3
• Polar Surface Area: 70.67 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: 2.32
• LOG S: -1.38
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6