N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 533471
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N4O2/c25-20(15-8-11-24(12-9-15)14-16-4-3-13-26-16)21-10-7-19-22-17-5-1-2-6-18(17)23-19/h1-6,13,15H,7-12,14H2,(H,21,25)(H,22,23)
• InChIKey: USCGEXVUPHKEDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(2-furylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805831
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1724453
• LogD (pH = 7.4): 0.82127434
• Log P: 1.7856438
• Molar Refractivity: 99.6419 cm^3
• Polarizability: 39.681187 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.25
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6