N-cyclobutyl-3-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]sulfonyl}benzamide

• ChemBase ID: 446690
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(N1CC(N(CC1)C)CCO)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: OCCC1CN(CCN1C)S(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C18H27N3O4S/c1-20-9-10-21(13-16(20)8-11-22)26(24,25)17-7-2-4-14(12-17)18(23)19-15-5-3-6-15/h2,4,7,12,15-16,22H,3,5-6,8-11,13H2,1H3,(H,19,23)
• InChIKey: SWNVZGXFFCZHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclobutyl-3-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]sulfonyl}benzamide
• IUPAC Traditional name: N-cyclobutyl-3-[3-(2-hydroxyethyl)-4-methylpiperazin-1-ylsulfonyl]benzamide
• Synonyms: N-cyclobutyl-3-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.106412
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.45079684
• LogD (pH = 7.4): 0.2639724
• Log P: 0.28782266
• Molar Refractivity: 100.6746 cm^3
• Polarizability: 39.420002 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.0
• LOG S: -2.83
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5