4-fluoro-N-(2-{[(3-hydroxypiperidin-3-yl)methyl]amino}ethyl)benzamide

• ChemBase ID: 461095
• Molecular Formular: C15H22FN3O2
• Molecular Mass: 295.3524832
• Monoisotopic Mass: 295.16960518
• SMILES: C(=O)(c1ccc(cc1)F)NCCNCC1(O)CNCCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNCC1(O)CCCNC1
• InChI: InChI=1S/C15H22FN3O2/c16-13-4-2-12(3-5-13)14(20)19-9-8-18-11-15(21)6-1-7-17-10-15/h2-5,17-18,21H,1,6-11H2,(H,19,20)
• InChIKey: OFTBGVCLEPYVJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(2-{[(3-hydroxypiperidin-3-yl)methyl]amino}ethyl)benzamide
• IUPAC Traditional name: 4-fluoro-N-(2-{[(3-hydroxypiperidin-3-yl)methyl]amino}ethyl)benzamide
• Synonyms: 4-fluoro-N-(2-{[(3-hydroxypiperidin-3-yl)methyl]amino}ethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.97886
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -5.124741
• LogD (pH = 7.4): -2.7112613
• Log P: 0.16068852
• Molar Refractivity: 79.0914 cm^3
• Polarizability: 30.519682 Å^3
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.64
• LOG S: -1.9
• Polar Surface Area: 73.39 Å^2
• Rotatable Bonds: 6