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

• ChemBase ID: 528847
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: n1cnn(c1)CCCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCCn1cncn1
• InChI: InChI=1S/C16H23N5O2/c22-16(18-6-3-8-21-13-17-12-19-21)14-4-1-7-20(10-14)11-15-5-2-9-23-15/h2,5,9,12-14H,1,3-4,6-8,10-11H2,(H,18,22)
• InChIKey: MMPLXFVYUDQCLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.054502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7216148
• LogD (pH = 7.4): -0.98751646
• Log P: 0.22366181
• Molar Refractivity: 98.9703 cm^3
• Polarizability: 33.158714 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.26
• LOG S: -2.59
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7