4-(azonan-1-yl)-N-[(3S)-2-oxoazepan-3-yl]pyridine-2-carboxamide

• ChemBase ID: 354150
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: C(=O)(N[C@@H]1C(=O)NCCCC1)c1cc(N2CCCCCCCC2)ccn1
• Canonical SMILES: O=C(c1nccc(c1)N1CCCCCCCC1)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C20H30N4O2/c25-19-17(9-5-6-11-22-19)23-20(26)18-15-16(10-12-21-18)24-13-7-3-1-2-4-8-14-24/h10,12,15,17H,1-9,11,13-14H2,(H,22,25)(H,23,26)/t17-/m0/s1
• InChIKey: ATEZQNIMKJAAQZ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azonan-1-yl)-N-[(3S)-2-oxoazepan-3-yl]pyridine-2-carboxamide
• IUPAC Traditional name: 4-(azonan-1-yl)-N-[(3S)-2-oxoazepan-3-yl]pyridine-2-carboxamide
• Synonyms: 4-(1-azonanyl)-N-[(3S)-2-oxo-3-azepanyl]-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.659724
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4027426
• LogD (pH = 7.4): 2.4640489
• Log P: 2.4648952
• Molar Refractivity: 102.5686 cm^3
• Polarizability: 38.94326 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.05
• LOG S: -3.08
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3