1-(carbamoylmethyl)-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 379447
• Molecular Formular: C18H24FN5O2
• Molecular Mass: 361.4138632
• Monoisotopic Mass: 361.19140325
• SMILES: n1c2c([nH]c1CCCNC(=O)C1CN(CC(=O)N)CCC1)ccc(c2)F
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C18H24FN5O2/c19-13-5-6-14-15(9-13)23-17(22-14)4-1-7-21-18(26)12-3-2-8-24(10-12)11-16(20)25/h5-6,9,12H,1-4,7-8,10-11H2,(H2,20,25)(H,21,26)(H,22,23)
• InChIKey: ODDPJNSTAGBQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]piperidine-3-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.910662
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0786724
• LogD (pH = 7.4): -0.16378936
• Log P: 0.25923535
• Molar Refractivity: 95.3626 cm^3
• Polarizability: 37.786057 Å^3
• Polar Surface Area: 104.11 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: 0.48
• LOG S: -2.25
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 7