1-{3-[2-(2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-1-yl]propyl}piperidin-3-ol

• ChemBase ID: 764875
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(n(ccn1)CCCN1CC(O)CCC1)c1cc2c(OCC2)cc1
• Canonical SMILES: OC1CCCN(C1)CCCn1ccnc1c1ccc2c(c1)CCO2
• InChI: InChI=1S/C19H25N3O2/c23-17-3-1-8-21(14-17)9-2-10-22-11-7-20-19(22)16-4-5-18-15(13-16)6-12-24-18/h4-5,7,11,13,17,23H,1-3,6,8-10,12,14H2
• InChIKey: BCOXYYDWFQFWRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.88653
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0005596
• LogD (pH = 7.4): -0.157823
• Log P: 1.8395061
• Molar Refractivity: 105.1719 cm^3
• Polarizability: 37.02609 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -2.17
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5