4-{4-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-2-yl]-1H-1,2,3-triazol-1-yl}piperidine

• ChemBase ID: 490475
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(c2n(c3cc4c(OC(C4)C)cc3)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)n1ccnc1c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C19H22N6O/c1-13-10-14-11-16(2-3-18(14)26-13)24-9-8-21-19(24)17-12-25(23-22-17)15-4-6-20-7-5-15/h2-3,8-9,11-13,15,20H,4-7,10H2,1H3
• InChIKey: ILUHWCZPPHDBRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1200718
• LogD (pH = 7.4): -0.47226703
• Log P: 2.1365654
• Molar Refractivity: 130.3444 cm^3
• Polarizability: 38.94442 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -2.82
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 3