4-(4-{1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase ID: 788413
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(c2n(ccn2)C[C@@H]2Oc3c(CC2)cccc3)nnn(c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1C[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C20H24N6O/c1-2-4-19-15(3-1)5-6-17(27-19)13-25-12-11-22-20(25)18-14-26(24-23-18)16-7-9-21-10-8-16/h1-4,11-12,14,16-17,21H,5-10,13H2/t17-/m1/s1
• InChIKey: DIAUNASFNJRUFI-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-1H-imidazol-2-yl}-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC Traditional name: 4-(4-{1-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]imidazol-2-yl}-1,2,3-triazol-1-yl)piperidine
• Synonyms: 4-(4-{1-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-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): -0.9188269
• LogD (pH = 7.4): -0.2411777
• Log P: 2.3680887
• Molar Refractivity: 124.1889 cm^3
• Polarizability: 40.03249 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -2.14
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 4