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

• ChemBase ID: 548765
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1(c(cc2c1cccc2)C)CCNC(=O)CC1C(=O)NCCN1C
• Canonical SMILES: O=C(CC1N(C)CCNC1=O)NCCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C18H24N4O2/c1-13-11-14-5-3-4-6-15(14)22(13)10-8-19-17(23)12-16-18(24)20-7-9-21(16)2/h3-6,11,16H,7-10,12H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: HUPFIJXMCYSJFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-(1-methyl-3-oxopiperazin-2-yl)acetamide
• IUPAC Traditional name: 2-(1-methyl-3-oxopiperazin-2-yl)-N-[2-(2-methylindol-1-yl)ethyl]acetamide
• Synonyms: N-[2-(2-methyl-1H-indol-1-yl)ethyl]-2-(1-methyl-3-oxo-2-piperazinyl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.52
• LOG S: -1.87
• Polar Surface Area: 66.37 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 2
• LogD (pH = 5.5): -0.50896513
• LogD (pH = 7.4): 0.5228263
• Log P: 0.58076733
• Molar Refractivity: 93.2927 cm^3
• Polarizability: 37.08086 Å^3
• Polar Surface Area: 66.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.160851
• H Acceptors: 3