N-[(4-fluorophenyl)methyl]-4-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxamide

• ChemBase ID: 588277
• Molecular Formular: C18H19FN4O2
• Molecular Mass: 342.3674632
• Monoisotopic Mass: 342.14920409
• SMILES: N1(c2cc(C(=O)NCc3ccc(F)cc3)ncc2)CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)c1ccnc(c1)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C18H19FN4O2/c19-14-3-1-13(2-4-14)12-22-18(25)16-11-15(5-7-20-16)23-9-6-17(24)21-8-10-23/h1-5,7,11H,6,8-10,12H2,(H,21,24)(H,22,25)
• InChIKey: IUHHBNPWJNFWMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-4-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-4-(5-oxo-1,4-diazepan-1-yl)pyridine-2-carboxamide
• Synonyms: N-(4-fluorobenzyl)-4-(5-oxo-1,4-diazepan-1-yl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.816531
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0891172
• LogD (pH = 7.4): 1.1503185
• Log P: 1.1511636
• Molar Refractivity: 92.2957 cm^3
• Polarizability: 34.23329 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.74
• LOG S: -1.52
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4