2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 736671
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cc(OC)ccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1cccc(c1)CCNC(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H29N3O3/c1-30-21-8-4-5-17(13-21)9-10-25-23(28)16-22-24(29)26-11-12-27(22)20-14-18-6-2-3-7-19(18)15-20/h2-8,13,20,22H,9-12,14-16H2,1H3,(H,25,28)(H,26,29)
• InChIKey: HPQNAQJUHCLZOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
• Synonyms: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-[2-(3-methoxyphenyl)ethyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 3.08
• LOG S: -2.95
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 0.5453492
• LogD (pH = 7.4): 2.021526
• Log P: 2.2253
• Molar Refractivity: 116.249 cm^3
• Polarizability: 45.02528 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.175155
• H Acceptors: 4
• H Donor: 2