1-(1-benzofuran-5-ylmethyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase ID: 852244
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(C(=O)C2CN(Cc3cc4c(occ4)cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C19H21N3O2/c1-21-9-7-20-19(21)18(23)16-3-2-8-22(13-16)12-14-4-5-17-15(11-14)6-10-24-17/h4-7,9-11,16H,2-3,8,12-13H2,1H3
• InChIKey: ZVFIPJRVVWLNOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-5-ylmethyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC Traditional name: 1-(1-benzofuran-5-ylmethyl)-3-(1-methylimidazole-2-carbonyl)piperidine
• Synonyms: [1-(1-benzofuran-5-ylmethyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.794359
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.18185551
• LogD (pH = 7.4): 1.9341868
• Log P: 2.5397742
• Molar Refractivity: 92.8155 cm^3
• Polarizability: 36.627533 Å^3
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.24
• LOG S: -2.46
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 4