1-[2-(2-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-imidazol-1-yl)ethyl]piperidin-4-ol

• ChemBase ID: 440601
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c12c(c3n(ccn3)CCN3CCC(CC3)O)cccc2c2c(o1)cccc2
• Canonical SMILES: OC1CCN(CC1)CCn1ccnc1c1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C22H23N3O2/c26-16-8-11-24(12-9-16)14-15-25-13-10-23-22(25)19-6-3-5-18-17-4-1-2-7-20(17)27-21(18)19/h1-7,10,13,16,26H,8-9,11-12,14-15H2
• InChIKey: VDWBGLKSDQMDST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-imidazol-1-yl)ethyl]piperidin-4-ol
• IUPAC Traditional name: 1-[2-(2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}imidazol-1-yl)ethyl]piperidin-4-ol
• Synonyms: 1-[2-(2-dibenzo[b,d]furan-4-yl-1H-imidazol-1-yl)ethyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7350493
• LogD (pH = 7.4): 1.1404046
• Log P: 2.6179276
• Molar Refractivity: 115.9233 cm^3
• Polarizability: 43.627483 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: 2.97
• LOG S: -4.47
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 4