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

• ChemBase ID: 408538
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: n1c(n(nc1C)CCNC(=O)C1CN(Cc2occc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C17H25N5O2/c1-13-19-14(2)22(20-13)9-7-18-17(23)15-5-3-8-21(11-15)12-16-6-4-10-24-16/h4,6,10,15H,3,5,7-9,11-12H2,1-2H3,(H,18,23)
• InChIKey: NEPIISHVLPRGRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1-(2-furylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1574483
• LogD (pH = 7.4): -0.38868433
• Log P: 0.8230788
• Molar Refractivity: 103.17 cm^3
• Polarizability: 34.83934 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.03
• LOG S: -2.9
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6