1-[2-(1H-imidazol-2-yl)benzoyl]-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 821560
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C21H25N5O2/c1-28-15-14-25-13-10-24-20(25)16-6-11-26(12-7-16)21(27)18-5-3-2-4-17(18)19-22-8-9-23-19/h2-5,8-10,13,16H,6-7,11-12,14-15H2,1H3,(H,22,23)
• InChIKey: KICBRZLNIXOVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine
• Synonyms: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39048573
• LogD (pH = 7.4): 1.5800958
• Log P: 1.6285359
• Molar Refractivity: 118.1181 cm^3
• Polarizability: 41.266327 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: -0.3
• LOG S: -3.02
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 6