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

• ChemBase ID: 445751
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(OC)ccc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COc1cccc(c1)CNC(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H27N3O3/c1-31-21-10-4-6-18(14-21)16-27-24(29)15-23-25(30)26-12-13-28(23)17-20-9-5-8-19-7-2-3-11-22(19)20/h2-11,14,23H,12-13,15-17H2,1H3,(H,26,30)(H,27,29)
• InChIKey: IUFMCERGRRFTPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.103706
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9254294
• LogD (pH = 7.4): 2.3589654
• Log P: 2.537799
• Molar Refractivity: 120.2094 cm^3
• Polarizability: 47.90192 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.91
• LOG S: -1.99
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6