1-[(1-propyl-1H-imidazol-2-yl)methyl]-3-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 496033
• Molecular Formular: C14H22N6
• Molecular Mass: 274.36468
• Monoisotopic Mass: 274.19059473
• SMILES: c1(n(ccn1)CCC)CN1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: CCCn1ccnc1CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C14H22N6/c1-2-6-20-8-5-15-13(20)10-19-7-3-4-12(9-19)14-16-11-17-18-14/h5,8,11-12H,2-4,6-7,9-10H2,1H3,(H,16,17,18)
• InChIKey: VXDACKPRWBBQKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-propyl-1H-imidazol-2-yl)methyl]-3-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC Traditional name: 1-[(1-propylimidazol-2-yl)methyl]-3-(4H-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-[(1-propyl-1H-imidazol-2-yl)methyl]-3-(4H-1,2,4-triazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.677753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2820995
• LogD (pH = 7.4): 0.16688213
• Log P: 0.4420981
• Molar Refractivity: 80.3057 cm^3
• Polarizability: 29.884804 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -1.0
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5