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

• ChemBase ID: 862310
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN1c2c(CC1)cccc2)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C25H32N4O3/c1-32-23-10-5-3-8-20(23)18-29-16-13-27-25(31)22(29)17-24(30)26-12-6-14-28-15-11-19-7-2-4-9-21(19)28/h2-5,7-10,22H,6,11-18H2,1H3,(H,26,30)(H,27,31)
• InChIKey: LECPITUKZJIEDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990256
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1236104
• LogD (pH = 7.4): 1.8139921
• Log P: 1.8334619
• Molar Refractivity: 125.8392 cm^3
• Polarizability: 48.08413 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.79
• LOG S: -1.58
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8