N-[(4-fluorophenyl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)azepane-2-carboxamide

• ChemBase ID: 652638
• Molecular Formular: C21H26FN3O
• Molecular Mass: 355.4490432
• Monoisotopic Mass: 355.20599069
• SMILES: C(=O)(N(Cc1ccc(F)cc1)Cc1ccncc1)C1N(C)CCCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)C1CCCCCN1C)Cc1ccncc1
• InChI: InChI=1S/C21H26FN3O/c1-24-14-4-2-3-5-20(24)21(26)25(16-18-10-12-23-13-11-18)15-17-6-8-19(22)9-7-17/h6-13,20H,2-5,14-16H2,1H3
• InChIKey: ZDUUVZLXVLOBKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)azepane-2-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-1-methyl-N-(pyridin-4-ylmethyl)azepane-2-carboxamide
• Synonyms: N-(4-fluorobenzyl)-1-methyl-N-(pyridin-4-ylmethyl)azepane-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.49497843
• LogD (pH = 7.4): 2.348453
• Log P: 3.189429
• Molar Refractivity: 101.4613 cm^3
• Polarizability: 39.087433 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.67
• LOG S: -2.77
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5