1-{2-[2-(3,5-dimethyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]ethyl}piperidin-4-ol

• ChemBase ID: 820186
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(c2n(ccn2)CCN2CCC(CC2)O)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: OC1CCN(CC1)CCn1ccnc1c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C20H25N3O2/c1-14-3-4-18-17(13-14)15(2)19(25-18)20-21-7-10-23(20)12-11-22-8-5-16(24)6-9-22/h3-4,7,10,13,16,24H,5-6,8-9,11-12H2,1-2H3
• InChIKey: YEFSEFDLCORQTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(3,5-dimethyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]ethyl}piperidin-4-ol
• IUPAC Traditional name: 1-{2-[2-(3,5-dimethyl-1-benzofuran-2-yl)imidazol-1-yl]ethyl}piperidin-4-ol
• Synonyms: 1-{2-[2-(3,5-dimethyl-1-benzofuran-2-yl)-1H-imidazol-1-yl]ethyl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.38689488
• LogD (pH = 7.4): 1.4043165
• Log P: 2.5458934
• Molar Refractivity: 109.5555 cm^3
• Polarizability: 39.57456 Å^3
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -2.44
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 4