1-{2-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamido]ethyl}piperidine-3-carboxamide

• ChemBase ID: 736508
• Molecular Formular: C18H24FN5O2
• Molecular Mass: 361.4138632
• Monoisotopic Mass: 361.19140325
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: O=C(CCc1nc2c([nH]1)ccc(c2)F)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C18H24FN5O2/c19-13-3-4-14-15(10-13)23-16(22-14)5-6-17(25)21-7-9-24-8-1-2-12(11-24)18(20)26/h3-4,10,12H,1-2,5-9,11H2,(H2,20,26)(H,21,25)(H,22,23)
• InChIKey: BNWVBSOHRZAEAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamido]ethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{2-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamido]ethyl}piperidine-3-carboxamide
• Synonyms: 1-(2-{[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]amino}ethyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.900701
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8351068
• LogD (pH = 7.4): -0.8387991
• Log P: 0.20758688
• Molar Refractivity: 95.307 cm^3
• Polarizability: 37.786034 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: 0.0
• LOG S: -3.15
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 7