1-(1-benzofuran-2-ylmethyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 758840
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: n1(c(nnc1C1CCN(Cc2oc3c(c2)cccc3)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cc2c(o1)cccc2)Cn1cncc1
• InChI: InChI=1S/C22H26N6O/c1-2-28-21(15-27-12-9-23-16-27)24-25-22(28)17-7-10-26(11-8-17)14-19-13-18-5-3-4-6-20(18)29-19/h3-6,9,12-13,16-17H,2,7-8,10-11,14-15H2,1H3
• InChIKey: XKPSYKRXHYEWAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7670107
• LogD (pH = 7.4): 0.39909488
• Log P: 1.790942
• Molar Refractivity: 114.1636 cm^3
• Polarizability: 43.773567 Å^3
• Polar Surface Area: 64.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.37
• LOG S: -3.06
• Polar Surface Area: 64.91 Å^2
• Rotatable Bonds: 6