N-{1-[(3-chlorophenyl)methyl]azepan-4-yl}-2-(pyridin-3-yl)acetamide

• ChemBase ID: 462555
• Molecular Formular: C20H24ClN3O
• Molecular Mass: 357.87706
• Monoisotopic Mass: 357.16079008
• SMILES: C(=O)(NC1CCN(Cc2cc(Cl)ccc2)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(Cc1cccnc1)NC1CCCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H24ClN3O/c21-18-6-1-4-17(12-18)15-24-10-3-7-19(8-11-24)23-20(25)13-16-5-2-9-22-14-16/h1-2,4-6,9,12,14,19H,3,7-8,10-11,13,15H2,(H,23,25)
• InChIKey: WLSOXRVDUGUPMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-chlorophenyl)methyl]azepan-4-yl}-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-{1-[(3-chlorophenyl)methyl]azepan-4-yl}-2-(pyridin-3-yl)acetamide
• Synonyms: N-[1-(3-chlorobenzyl)-4-azepanyl]-2-(3-pyridinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.05311511
• LogD (pH = 7.4): 1.80081
• Log P: 2.6827416
• Molar Refractivity: 101.4407 cm^3
• Polarizability: 39.459106 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -2.3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5