1-[3-(1H-imidazol-2-yl)benzoyl]-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 378452
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(C2CN(C(=O)c3cc(c4ncc[nH]4)ccc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C21H25N5O2/c1-28-13-12-25-11-9-24-20(25)18-6-3-10-26(15-18)21(27)17-5-2-4-16(14-17)19-22-7-8-23-19/h2,4-5,7-9,11,14,18H,3,6,10,12-13,15H2,1H3,(H,22,23)
• InChIKey: YTKMRJJYSDJNHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-2-yl)benzoyl]-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-[3-(1H-imidazol-2-yl)benzoyl]-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine
• Synonyms: 1-[3-(1H-imidazol-2-yl)benzoyl]-3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46152785
• LogD (pH = 7.4): 1.7281191
• Log P: 1.7844434
• Molar Refractivity: 117.9641 cm^3
• Polarizability: 41.261242 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -2.45
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 6