3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}propanamide

• ChemBase ID: 535289
• Molecular Formular: C18H25FN4O2
• Molecular Mass: 348.4151032
• Monoisotopic Mass: 348.19615428
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H25FN4O2/c19-13-4-5-15-16(11-13)22-17(21-15)6-7-18(25)20-8-10-23-9-2-1-3-14(23)12-24/h4-5,11,14,24H,1-3,6-10,12H2,(H,20,25)(H,21,22)
• InChIKey: JDVUHKISMIDRFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.90045
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9218338
• LogD (pH = 7.4): 0.084394254
• Log P: 1.0055426
• Molar Refractivity: 93.3614 cm^3
• Polarizability: 37.18397 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.6
• LOG S: -3.11
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 7