4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 724325
• Molecular Formular: C16H21FN4O3S
• Molecular Mass: 368.4263432
• Monoisotopic Mass: 368.13183977
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCCS(=O)(=O)N)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H21FN4O3S/c17-11-6-7-12-13(10-11)20-16(19-12)14-4-1-2-8-21(14)15(22)5-3-9-25(18,23)24/h6-7,10,14H,1-5,8-9H2,(H,19,20)(H2,18,23,24)
• InChIKey: QXARKWCGDUMOTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.59
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 0.82

JChem

• Molar Refractivity: 90.2991 cm^3
• Polarizability: 36.725796 Å^3
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.26756
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.44070137
• LogD (pH = 7.4): 0.5482989
• Log P: 0.5499286