1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 669348
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C18H22N4O/c1-12-5-6-16-15(8-12)13(2)17(23-16)10-22-7-3-4-14(9-22)18-19-11-20-21-18/h5-6,8,11,14H,3-4,7,9-10H2,1-2H3,(H,19,20,21)
• InChIKey: NSXVJKFYEFIKHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC Traditional name: 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(4H-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-3-(4H-1,2,4-triazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.550808
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8030109
• LogD (pH = 7.4): 0.6584853
• Log P: 1.8049241
• Molar Refractivity: 92.6556 cm^3
• Polarizability: 35.534676 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -2.82
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3