N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 442198
• Molecular Formular: C24H29FN4O2
• Molecular Mass: 424.5110632
• Monoisotopic Mass: 424.22745441
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN1c2c(CC1)cccc2)Cc1ccc(F)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C24H29FN4O2/c25-20-8-6-18(7-9-20)17-29-15-12-27-24(31)22(29)16-23(30)26-11-3-13-28-14-10-19-4-1-2-5-21(19)28/h1-2,4-9,22H,3,10-17H2,(H,26,30)(H,27,31)
• InChIKey: YARZVYUHZPHVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[3-(2,3-dihydroindol-1-yl)propyl]-2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.417659
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5517137
• LogD (pH = 7.4): 2.1204014
• Log P: 2.133835
• Molar Refractivity: 119.5924 cm^3
• Polarizability: 45.227314 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.01
• LOG S: -2.1
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 8