N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(3-oxopiperazin-1-yl)acetamide

• ChemBase ID: 705343
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CN1CC(=O)NCC1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CN1CCNC(=O)C1)C
• InChI: InChI=1S/C19H26N4O2/c1-4-16-13(3)15-8-12(2)7-14(19(15)22-16)9-21-18(25)11-23-6-5-20-17(24)10-23/h7-8,22H,4-6,9-11H2,1-3H3,(H,20,24)(H,21,25)
• InChIKey: MNXVCZUODKLKSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(3-oxopiperazin-1-yl)acetamide
• IUPAC Traditional name: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(3-oxopiperazin-1-yl)acetamide
• Synonyms: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(3-oxopiperazin-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.135472
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2826962
• LogD (pH = 7.4): 1.3788645
• Log P: 1.3802396
• Molar Refractivity: 99.0813 cm^3
• Polarizability: 38.763325 Å^3
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.41
• LOG S: -2.9
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 5