N-[(3R,4R)-3-hydroxy-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]pyridine-2-carboxamide

• ChemBase ID: 588085
• Molecular Formular: C17H17F3N4O2
• Molecular Mass: 366.3376896
• Monoisotopic Mass: 366.13036046
• SMILES: N1(c2ncc(C(F)(F)F)cc2)C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N4O2/c18-17(19,20)11-4-5-15(22-9-11)24-8-6-12(14(25)10-24)23-16(26)13-3-1-2-7-21-13/h1-5,7,9,12,14,25H,6,8,10H2,(H,23,26)/t12-,14-/m1/s1
• InChIKey: KVDMGACVNSISRS-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-{(3R*,4R*)-3-hydroxy-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.065938
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5138091
• LogD (pH = 7.4): 1.6950759
• Log P: 1.6980053
• Molar Refractivity: 88.6812 cm^3
• Polarizability: 32.41238 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -2.96
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4