3-[3-(pyridin-3-yl)azetidine-1-carbonyl]piperidine-1-carboxamide

• ChemBase ID: 750191
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: N1(C(=O)C2CN(C(=O)N)CCC2)CC(C1)c1cnccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C15H20N4O2/c16-15(21)18-6-2-4-12(8-18)14(20)19-9-13(10-19)11-3-1-5-17-7-11/h1,3,5,7,12-13H,2,4,6,8-10H2,(H2,16,21)
• InChIKey: QCLLKZAXAUIEHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(pyridin-3-yl)azetidine-1-carbonyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-[3-(pyridin-3-yl)azetidine-1-carbonyl]piperidine-1-carboxamide
• Synonyms: 3-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.557426
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8477871
• LogD (pH = 7.4): -0.7643683
• Log P: -0.7631642
• Molar Refractivity: 78.0304 cm^3
• Polarizability: 29.964766 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.43
• LOG S: -0.09
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 2