N-[3-(1H-indol-1-yl)propyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 842251
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1ccc2c1cccc2)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCCCn1ccc2c1cccc2)C
• InChI: InChI=1S/C21H30N4O2/c1-16(2)15-25-13-10-23-21(27)19(25)14-20(26)22-9-5-11-24-12-8-17-6-3-4-7-18(17)24/h3-4,6-8,12,16,19H,5,9-11,13-15H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: JVIOUDOEMHENCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-1-yl)propyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[3-(indol-1-yl)propyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[3-(1H-indol-1-yl)propyl]-2-(1-isobutyl-3-oxo-2-piperazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.436188
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.23747145
• LogD (pH = 7.4): 1.3696471
• Log P: 1.6854689
• Molar Refractivity: 106.7526 cm^3
• Polarizability: 42.692978 Å^3
• Polar Surface Area: 66.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.7
• LOG S: -2.78
• Polar Surface Area: 66.37 Å^2
• Rotatable Bonds: 7