N-(2-ethylphenyl)-3-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]propanamide

• ChemBase ID: 411719
• Molecular Formular: C19H30N4O3S
• Molecular Mass: 394.5315
• Monoisotopic Mass: 394.20386184
• SMILES: S(=O)(=O)(N1CCN(CCC(=O)Nc2c(CC)cccc2)CC1)N1CCCC1
• Canonical SMILES: CCc1ccccc1NC(=O)CCN1CCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H30N4O3S/c1-2-17-7-3-4-8-18(17)20-19(24)9-12-21-13-15-23(16-14-21)27(25,26)22-10-5-6-11-22/h3-4,7-8H,2,5-6,9-16H2,1H3,(H,20,24)
• InChIKey: OADSNXMGXKWXOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)-3-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]propanamide
• IUPAC Traditional name: N-(2-ethylphenyl)-3-[4-(pyrrolidine-1-sulfonyl)piperazin-1-yl]propanamide
• Synonyms: N-(2-ethylphenyl)-3-[4-(pyrrolidin-1-ylsulfonyl)piperazin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.228946
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23779687
• LogD (pH = 7.4): 1.2138547
• Log P: 1.2636054
• Molar Refractivity: 108.723 cm^3
• Polarizability: 42.305542 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -3.94
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5