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

• ChemBase ID: 864995
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H21N5O/c1-23-13-10-22-18(23)14-6-11-24(12-7-14)19(25)16-5-3-2-4-15(16)17-20-8-9-21-17/h2-5,8-10,13-14H,6-7,11-12H2,1H3,(H,20,21)
• InChIKey: FQQWLKWSKNVZCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4139854
• LogD (pH = 7.4): 1.6239371
• Log P: 1.6755114
• Molar Refractivity: 107.0746 cm^3
• Polarizability: 36.88962 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.31
• LOG S: -2.69
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3