3-[(4,4-difluoropiperidin-1-yl)sulfonyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase ID: 668062
• Molecular Formular: C17H20F2N4O3S
• Molecular Mass: 398.4275064
• Monoisotopic Mass: 398.12241796
• SMILES: S(=O)(=O)(N1CCC(CC1)(F)F)c1cc(C(=O)NCc2cn(nc2)C)ccc1
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C17H20F2N4O3S/c1-22-12-13(11-21-22)10-20-16(24)14-3-2-4-15(9-14)27(25,26)23-7-5-17(18,19)6-8-23/h2-4,9,11-12H,5-8,10H2,1H3,(H,20,24)
• InChIKey: QXEQSLLWIOSMQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4,4-difluoropiperidin-1-yl)sulfonyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 3-(4,4-difluoropiperidin-1-ylsulfonyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• Synonyms: 3-[(4,4-difluoropiperidin-1-yl)sulfonyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.877625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3229215
• LogD (pH = 7.4): 1.3230011
• Log P: 1.3230022
• Molar Refractivity: 107.103 cm^3
• Polarizability: 36.535072 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -3.04
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4