N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(1H-imidazol-2-yl)benzamide

• ChemBase ID: 356720
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(c2c(C(=O)NCCN3C(CO)CCCC3)cccc2)ncc[nH]1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C18H24N4O2/c23-13-14-5-3-4-11-22(14)12-10-21-18(24)16-7-2-1-6-15(16)17-19-8-9-20-17/h1-2,6-9,14,23H,3-5,10-13H2,(H,19,20)(H,21,24)
• InChIKey: OZIAKNZBUCABRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(1H-imidazol-2-yl)benzamide
• IUPAC Traditional name: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(1H-imidazol-2-yl)benzamide
• Synonyms: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-2-(1H-imidazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354901
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9698528
• LogD (pH = 7.4): 0.32890528
• Log P: 1.1925381
• Molar Refractivity: 104.2131 cm^3
• Polarizability: 36.392143 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.53
• LOG S: -2.05
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6