N-cyclopropyl-1-{2-[(2-methylphenyl)sulfanyl]acetyl}piperazine-2-carboxamide

• ChemBase ID: 840887
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: N1(C(C(=O)NC2CC2)CNCC1)C(=O)CSc1c(C)cccc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)CSc1ccccc1C)NC1CC1
• InChI: InChI=1S/C17H23N3O2S/c1-12-4-2-3-5-15(12)23-11-16(21)20-9-8-18-10-14(20)17(22)19-13-6-7-13/h2-5,13-14,18H,6-11H2,1H3,(H,19,22)
• InChIKey: GOHJOCTWGISWHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{2-[(2-methylphenyl)sulfanyl]acetyl}piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{2-[(2-methylphenyl)sulfanyl]acetyl}piperazine-2-carboxamide
• Synonyms: N-cyclopropyl-1-{[(2-methylphenyl)thio]acetyl}-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.25365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6145286
• LogD (pH = 7.4): 0.79159033
• Log P: 0.9582525
• Molar Refractivity: 92.2213 cm^3
• Polarizability: 36.0426 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.66
• LOG S: -3.05
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5