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

• ChemBase ID: 629270
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: n1c([nH]c2c1cccc2)CCCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H26N4O2/c26-21(16-6-4-12-25(14-16)15-17-7-5-13-27-17)22-11-3-10-20-23-18-8-1-2-9-19(18)24-20/h1-2,5,7-9,13,16H,3-4,6,10-12,14-15H2,(H,22,26)(H,23,24)
• InChIKey: BJNXUOJZHXIVCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.834512
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9523987
• LogD (pH = 7.4): 1.014948
• Log P: 2.2302125
• Molar Refractivity: 104.2429 cm^3
• Polarizability: 41.5249 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.07
• LOG S: -3.64
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 7