N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase ID: 395492
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NCc1cc2c(N(CC2)C)cc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCc1ccc2c(c1)CCN2C
• InChI: InChI=1S/C24H30N4O2/c1-27-12-10-20-15-19(7-8-21(20)27)17-26-23(29)16-22-24(30)25-11-14-28(22)13-9-18-5-3-2-4-6-18/h2-8,15,22H,9-14,16-17H2,1H3,(H,25,30)(H,26,29)
• InChIKey: PKRUTAYVQBDIET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• Synonyms: N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.260828
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6909178
• LogD (pH = 7.4): 2.0171874
• Log P: 2.142587
• Molar Refractivity: 119.7892 cm^3
• Polarizability: 45.488358 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.61
• LOG S: -2.1
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7