N-[(3R,4R)-3-hydroxy-1-{2-[(trifluoromethyl)sulfanyl]acetyl}piperidin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 843239
• Molecular Formular: C14H16F3N3O3S
• Molecular Mass: 363.3553496
• Monoisotopic Mass: 363.08644705
• SMILES: N1(C(=O)CSC(F)(F)F)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)C(=O)CSC(F)(F)F
• InChI: InChI=1S/C14H16F3N3O3S/c15-14(16,17)24-8-12(22)20-6-4-9(11(21)7-20)19-13(23)10-3-1-2-5-18-10/h1-3,5,9,11,21H,4,6-8H2,(H,19,23)/t9-,11-/m1/s1
• InChIKey: VTTSNLJZBIJYQR-MWLCHTKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-{2-[(trifluoromethyl)sulfanyl]acetyl}piperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-{2-[(trifluoromethyl)sulfanyl]acetyl}piperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-((3R*,4R*)-3-hydroxy-1-{[(trifluoromethyl)thio]acetyl}piperidin-4-yl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064184
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.73321253
• LogD (pH = 7.4): 0.7332293
• Log P: 0.7332296
• Molar Refractivity: 81.0304 cm^3
• Polarizability: 30.733492 Å^3
• Polar Surface Area: 82.53 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: 1.61
• LOG S: -3.22
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5