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

• ChemBase ID: 774578
• Molecular Formular: C16H23FN2O
• Molecular Mass: 278.3650232
• Monoisotopic Mass: 278.17944159
• SMILES: N1(C(=O)CCN)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: NCCC(=O)N1CCCC(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C16H23FN2O/c17-15-7-5-13(6-8-15)3-4-14-2-1-11-19(12-14)16(20)9-10-18/h5-8,14H,1-4,9-12,18H2
• InChIKey: DLZUHPLDWDXEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-amino-1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}propan-1-one
• Synonyms: (3-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}-3-oxopropyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.82312274
• LogD (pH = 7.4): 0.39961466
• Log P: 2.110929
• Molar Refractivity: 78.4454 cm^3
• Polarizability: 30.324615 Å^3
• Polar Surface Area: 46.33 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: 2.68
• LOG S: -3.52
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 5