N-(2-fluoroethyl)-3-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]sulfonyl}benzamide

• ChemBase ID: 360808
• Molecular Formular: C17H21FN4O3S
• Molecular Mass: 380.4370432
• Monoisotopic Mass: 380.13183977
• SMILES: S(=O)(=O)(N1CCC(c2n[nH]cc2)CC1)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)N1CCC(CC1)c1n[nH]cc1
• InChI: InChI=1S/C17H21FN4O3S/c18-7-9-19-17(23)14-2-1-3-15(12-14)26(24,25)22-10-5-13(6-11-22)16-4-8-20-21-16/h1-4,8,12-13H,5-7,9-11H2,(H,19,23)(H,20,21)
• InChIKey: ILFZYKXONHGJFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoroethyl)-3-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]sulfonyl}benzamide
• IUPAC Traditional name: N-(2-fluoroethyl)-3-[4-(1H-pyrazol-3-yl)piperidin-1-ylsulfonyl]benzamide
• Synonyms: N-(2-fluoroethyl)-3-{[4-(1H-pyrazol-3-yl)piperidin-1-yl]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.825073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0070997
• LogD (pH = 7.4): 1.0071899
• Log P: 1.0071912
• Molar Refractivity: 96.6597 cm^3
• Polarizability: 36.801098 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -3.19
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5