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

• ChemBase ID: 432154
• Molecular Formular: C14H18F3N3O2
• Molecular Mass: 317.3068296
• Monoisotopic Mass: 317.13511149
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CCC(F)(F)F)CC1)O)c1ncccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)CCC(F)(F)F
• InChI: InChI=1S/C14H18F3N3O2/c15-14(16,17)5-8-20-7-4-10(12(21)9-20)19-13(22)11-3-1-2-6-18-11/h1-3,6,10,12,21H,4-5,7-9H2,(H,19,22)/t10-,12-/m1/s1
• InChIKey: AWDZDSBEOPXIPJ-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.398652
• LogD (pH = 7.4): 0.18734586
• Log P: 0.4771905
• Molar Refractivity: 73.9543 cm^3
• Polarizability: 27.813543 Å^3
• Polar Surface Area: 65.46 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: 0.11
• LOG S: -2.92
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5