1-(azepan-1-yl)-2-{3-[(4-fluorophenyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase ID: 323713
• Molecular Formular: C19H28FN3O
• Molecular Mass: 333.4435232
• Monoisotopic Mass: 333.22164075
• SMILES: C(=O)(N1CCCCCC1)CN1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)CC(=O)N1CCCCCC1
• InChI: InChI=1S/C19H28FN3O/c20-16-7-9-17(10-8-16)21-18-6-5-11-22(14-18)15-19(24)23-12-3-1-2-4-13-23/h7-10,18,21H,1-6,11-15H2
• InChIKey: VZOIVYIJPYBVRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-2-{3-[(4-fluorophenyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-(azepan-1-yl)-2-{3-[(4-fluorophenyl)amino]piperidin-1-yl}ethanone
• Synonyms: 1-[2-(1-azepanyl)-2-oxoethyl]-N-(4-fluorophenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56106555
• LogD (pH = 7.4): 2.1692657
• Log P: 2.4862626
• Molar Refractivity: 96.1417 cm^3
• Polarizability: 36.340412 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.78
• LOG S: -4.86
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4