2-{4-[3-(pyridin-3-yl)azetidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase ID: 639147
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)CC(C1)c1cnccc1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C16H22N4O2/c17-15(21)11-19-6-3-12(4-7-19)16(22)20-9-14(10-20)13-2-1-5-18-8-13/h1-2,5,8,12,14H,3-4,6-7,9-11H2,(H2,17,21)
• InChIKey: LTDQBKXGQUCUTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(pyridin-3-yl)azetidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC Traditional name: 2-{4-[3-(pyridin-3-yl)azetidine-1-carbonyl]piperidin-1-yl}acetamide
• Synonyms: 2-(4-{[3-(3-pyridinyl)-1-azetidinyl]carbonyl}-1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.049284
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.95677
• LogD (pH = 7.4): -1.3668057
• Log P: -1.1413798
• Molar Refractivity: 83.1433 cm^3
• Polarizability: 32.182175 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.95
• LOG S: -0.6
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4