N-({1-[4-(trifluoromethoxy)benzenesulfonyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 544602
• Molecular Formular: C19H20F3N3O4S
• Molecular Mass: 443.4400096
• Monoisotopic Mass: 443.1126618
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2cnccc2)CCC1)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCCN(C1)S(=O)(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C19H20F3N3O4S/c20-19(21,22)29-16-5-7-17(8-6-16)30(27,28)25-10-2-3-14(13-25)11-24-18(26)15-4-1-9-23-12-15/h1,4-9,12,14H,2-3,10-11,13H2,(H,24,26)
• InChIKey: JQFSXXKUFXHYJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[4-(trifluoromethoxy)benzenesulfonyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-({1-[4-(trifluoromethoxy)benzenesulfonyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• Synonyms: N-[(1-{[4-(trifluoromethoxy)phenyl]sulfonyl}-3-piperidinyl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.843123
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6213188
• LogD (pH = 7.4): 2.6263592
• Log P: 2.626424
• Molar Refractivity: 99.138 cm^3
• Polarizability: 39.405495 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.21
• LOG S: -4.89
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5