3-hydroxy-N-{2-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]ethyl}pyridine-2-carboxamide

• ChemBase ID: 822592
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: c1(C(=O)NCCC2CN(C3CCN(CC3)C)CCC2)ncccc1O
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)CCNC(=O)c1ncccc1O
• InChI: InChI=1S/C19H30N4O2/c1-22-12-7-16(8-13-22)23-11-3-4-15(14-23)6-10-21-19(25)18-17(24)5-2-9-20-18/h2,5,9,15-16,24H,3-4,6-8,10-14H2,1H3,(H,21,25)
• InChIKey: IUXYLWRDSWXFQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-{2-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]ethyl}pyridine-2-carboxamide
• IUPAC Traditional name: 3-hydroxy-N-{2-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]ethyl}pyridine-2-carboxamide
• Synonyms: 3-hydroxy-N-[2-(1'-methyl-1,4'-bipiperidin-3-yl)ethyl]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6862087
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.923546
• LogD (pH = 7.4): 0.102414474
• Log P: 0.63485575
• Molar Refractivity: 99.8063 cm^3
• Polarizability: 38.412186 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.6
• LOG S: -3.95
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 5