N-[3-(1H-indol-1-yl)propyl]-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 491408
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1ccc2c1cccc2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C25H30N4O3/c1-32-21-8-4-6-19(16-21)18-29-15-12-27-25(31)23(29)17-24(30)26-11-5-13-28-14-10-20-7-2-3-9-22(20)28/h2-4,6-10,14,16,23H,5,11-13,15,17-18H2,1H3,(H,26,30)(H,27,31)
• InChIKey: CTWOABKMSYTWRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-1-yl)propyl]-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[3-(indol-1-yl)propyl]-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[3-(1H-indol-1-yl)propyl]-2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.113686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2467047
• LogD (pH = 7.4): 1.9825939
• Log P: 2.0079675
• Molar Refractivity: 124.0842 cm^3
• Polarizability: 49.275734 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.82
• LOG S: -3.18
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 8