N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 687658
• Molecular Formular: C19H21FN4O2
• Molecular Mass: 356.3940432
• Monoisotopic Mass: 356.16485415
• SMILES: n1c([nH]c2c1cc(cc2)F)CNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H21FN4O2/c20-14-5-6-16-17(9-14)23-18(22-16)10-21-19(25)13-3-1-7-24(11-13)12-15-4-2-8-26-15/h2,4-6,8-9,13H,1,3,7,10-12H2,(H,21,25)(H,22,23)
• InChIKey: HDOLYAIKSFBUFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-1-(2-furylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.515567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.193276
• LogD (pH = 7.4): 0.6329426
• Log P: 1.8472404
• Molar Refractivity: 95.0049 cm^3
• Polarizability: 37.496197 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.83
• LOG S: -3.36
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5