N-[2-(4-fluorophenyl)ethyl]-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide

• ChemBase ID: 680072
• Molecular Formular: C22H28FN3O
• Molecular Mass: 369.4756232
• Monoisotopic Mass: 369.22164075
• SMILES: C(=O)(N(Cc1cnccc1)CCc1ccc(F)cc1)C1N(C)CCCCC1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)C1CCCCCN1C)Cc1cccnc1
• InChI: InChI=1S/C22H28FN3O/c1-25-14-4-2-3-7-21(25)22(27)26(17-19-6-5-13-24-16-19)15-12-18-8-10-20(23)11-9-18/h5-6,8-11,13,16,21H,2-4,7,12,14-15,17H2,1H3
• InChIKey: YRKCAZHRCMEQMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)ethyl]-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-1-methyl-N-(pyridin-3-ylmethyl)azepane-2-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-1-methyl-N-(3-pyridinylmethyl)-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7801073
• LogD (pH = 7.4): 2.5946121
• Log P: 3.4780903
• Molar Refractivity: 106.2163 cm^3
• Polarizability: 40.931236 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.11
• LOG S: -3.25
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6