N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 468874
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: n1[nH]c(c(c1C)CCNC(=O)C1CN(Cc2occc2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H26N4O2/c1-13-17(14(2)21-20-13)7-8-19-18(23)15-5-3-9-22(11-15)12-16-6-4-10-24-16/h4,6,10,15H,3,5,7-9,11-12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: JMFAFEMVSRCKTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 1.2688906
• Molar Refractivity: 94.7346 cm^3
• Polarizability: 35.701466 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.932982
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6795341
• LogD (pH = 7.4): 0.05767259

供应商提供(Chembridge)

• Log P: 1.43
• LOG S: -2.83
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2