2-butyl-4-methyl-N-[2-(methylsulfanyl)phenyl]-3-oxopiperazine-1-carboxamide

• ChemBase ID: 571318
• Molecular Formular: C17H25N3O2S
• Molecular Mass: 335.4643
• Monoisotopic Mass: 335.16674806
• SMILES: N1(C(=O)Nc2c(SC)cccc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Nc1ccccc1SC
• InChI: InChI=1S/C17H25N3O2S/c1-4-5-9-14-16(21)19(2)11-12-20(14)17(22)18-13-8-6-7-10-15(13)23-3/h6-8,10,14H,4-5,9,11-12H2,1-3H3,(H,18,22)
• InChIKey: YSJVRUZDVKVMND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-4-methyl-N-[2-(methylsulfanyl)phenyl]-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: 2-butyl-4-methyl-N-[2-(methylsulfanyl)phenyl]-3-oxopiperazine-1-carboxamide
• Synonyms: 2-butyl-4-methyl-N-[2-(methylthio)phenyl]-3-oxo-1-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.388789
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8802717
• LogD (pH = 7.4): 2.8802676
• Log P: 2.8802717
• Molar Refractivity: 96.1011 cm^3
• Polarizability: 36.445618 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.19
• LOG S: -3.52
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5