3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(3R)-piperidin-3-yl]propanamide

• ChemBase ID: 783860
• Molecular Formular: C15H19FN4O
• Molecular Mass: 290.3359632
• Monoisotopic Mass: 290.15428947
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N[C@H]1CNCCC1
• Canonical SMILES: O=C(N[C@@H]1CCCNC1)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C15H19FN4O/c16-10-3-4-12-13(8-10)20-14(19-12)5-6-15(21)18-11-2-1-7-17-9-11/h3-4,8,11,17H,1-2,5-7,9H2,(H,18,21)(H,19,20)/t11-/m1/s1
• InChIKey: KWZIMXSDFSDPMN-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(3R)-piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-[(3R)-piperidin-3-yl]propanamide
• Synonyms: 3-(5-fluoro-1H-benzimidazol-2-yl)-N-[(3R)-piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.902346
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.5449018
• LogD (pH = 7.4): -1.2319832
• Log P: 0.868028
• Molar Refractivity: 77.1734 cm^3
• Polarizability: 31.03381 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.99
• LOG S: -2.16
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4