6-(3-hydroxyazetidin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 545659
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CC(C1)O
• Canonical SMILES: OC1CN(C1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C17H20N4O2/c22-15-11-21(12-15)16-7-6-13(10-20-16)17(23)19-9-3-5-14-4-1-2-8-18-14/h1-2,4,6-8,10,15,22H,3,5,9,11-12H2,(H,19,23)
• InChIKey: QVQUYERZBOBDGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-hydroxyazetidin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(3-hydroxyazetidin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(3-hydroxyazetidin-1-yl)-N-(3-pyridin-2-ylpropyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.375362
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.71668184
• LogD (pH = 7.4): 0.84272707
• Log P: 0.8444778
• Molar Refractivity: 87.9997 cm^3
• Polarizability: 33.04667 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.21
• LOG S: -1.67
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6