1-ethyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-3-methylpiperidine-3-carboxamide

• ChemBase ID: 479326
• Molecular Formular: C17H25FN2O3S
• Molecular Mass: 356.4554032
• Monoisotopic Mass: 356.15699189
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)C1(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H25FN2O3S/c1-3-20-11-4-9-17(2,13-20)16(21)19-10-12-24(22,23)15-7-5-14(18)6-8-15/h5-8H,3-4,9-13H2,1-2H3,(H,19,21)
• InChIKey: RHKNLCZMZNMNJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-3-methylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-3-methylpiperidine-3-carboxamide
• Synonyms: 1-ethyl-N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-3-methyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.49594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0798877
• LogD (pH = 7.4): 0.6880384
• Log P: 1.6856638
• Molar Refractivity: 91.9969 cm^3
• Polarizability: 36.42764 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -3.34
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6