1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase ID: 547317
• Molecular Formular: C18H26FN3O2
• Molecular Mass: 335.4163432
• Monoisotopic Mass: 335.20090531
• SMILES: N1(C(=O)CCN2OCCCC2)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C18H26FN3O2/c19-15-5-3-6-16(13-15)20-17-7-4-9-21(14-17)18(23)8-11-22-10-1-2-12-24-22/h3,5-6,13,17,20H,1-2,4,7-12,14H2
• InChIKey: UCOVXPLLPQTPIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• Synonyms: N-(3-fluorophenyl)-1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.944386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4418118
• LogD (pH = 7.4): 1.4471347
• Log P: 1.447203
• Molar Refractivity: 92.5913 cm^3
• Polarizability: 35.21356 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.26
• LOG S: -2.87
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5