3-{[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide

• ChemBase ID: 422013
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: n1c([nH]cc1)CN1CCC(Oc2cc(C(=O)NCCc3ccccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)Cc1ncc[nH]1)NCCc1ccccc1
• InChI: InChI=1S/C24H28N4O2/c29-24(27-12-9-19-5-2-1-3-6-19)20-7-4-8-22(17-20)30-21-10-15-28(16-11-21)18-23-25-13-14-26-23/h1-8,13-14,17,21H,9-12,15-16,18H2,(H,25,26)(H,27,29)
• InChIKey: WXWJLNAEYFWSAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide
• IUPAC Traditional name: 3-{[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide
• Synonyms: 3-{[1-(1H-imidazol-2-ylmethyl)-4-piperidinyl]oxy}-N-(2-phenylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.613952
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4769367
• LogD (pH = 7.4): 2.5217257
• Log P: 2.609001
• Molar Refractivity: 118.2094 cm^3
• Polarizability: 45.36925 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.83
• LOG S: -4.98
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8