2-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase ID: 484049
• Molecular Formular: C17H23F3N4O2
• Molecular Mass: 372.3853296
• Monoisotopic Mass: 372.17731066
• SMILES: c1(c(C(=O)N)ccc(n1)C(F)(F)F)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)c1nc(ccc1C(=O)N)C(F)(F)F
• InChI: InChI=1S/C17H23F3N4O2/c18-17(19,20)14-4-3-13(15(21)26)16(22-14)23-8-5-11(6-9-23)24-7-1-2-12(25)10-24/h3-4,11-12,25H,1-2,5-10H2,(H2,21,26)
• InChIKey: OETAKJWWICXEHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
• Synonyms: 2-(3-hydroxy-1,4'-bipiperidin-1'-yl)-6-(trifluoromethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.544068
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8839406
• LogD (pH = 7.4): -0.35281903
• Log P: 1.3746825
• Molar Refractivity: 92.2779 cm^3
• Polarizability: 33.705463 Å^3
• Polar Surface Area: 82.69 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: 2.09
• LOG S: -3.7
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 4