5-chloro-6-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid

• ChemBase ID: 684057
• Molecular Formular: C16H22ClN3O3
• Molecular Mass: 339.81718
• Monoisotopic Mass: 339.13496926
• SMILES: c1(ncc(C(=O)O)cc1Cl)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)c1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C16H22ClN3O3/c17-14-8-11(16(22)23)9-18-15(14)19-6-3-12(4-7-19)20-5-1-2-13(21)10-20/h8-9,12-13,21H,1-7,10H2,(H,22,23)
• InChIKey: INUAOWUYZIEZQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• Synonyms: 5-chloro-6-(3-hydroxy-1,4'-bipiperidin-1'-yl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7990577
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2460018
• LogD (pH = 7.4): -1.2145057
• Log P: -1.2115281
• Molar Refractivity: 89.6588 cm^3
• Polarizability: 33.95896 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.34
• LOG S: -3.68
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 3