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

• ChemBase ID: 531459
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cc(OC)ccc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COc1cccc(c1)CCNC(=O)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H29N3O3/c1-32-23-8-4-5-19(16-23)11-12-27-25(30)17-24-26(31)28-13-14-29(24)18-20-9-10-21-6-2-3-7-22(21)15-20/h2-10,15-16,24H,11-14,17-18H2,1H3,(H,27,30)(H,28,31)
• InChIKey: HQPMWOAZEGWEKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.744517
• Log P: 2.82646
• Molar Refractivity: 124.9644 cm^3
• Polarizability: 49.74829 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.200831
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5857093

供应商提供(Chembridge)

• Log P: 4.09
• LOG S: -3.15
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2