3-(4-chlorobenzoyl)-1-[4-(1H-imidazol-1-yl)benzoyl]piperidine

• ChemBase ID: 839824
• Molecular Formular: C22H20ClN3O2
• Molecular Mass: 393.8661
• Monoisotopic Mass: 393.12440458
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C22H20ClN3O2/c23-19-7-3-16(4-8-19)21(27)18-2-1-12-25(14-18)22(28)17-5-9-20(10-6-17)26-13-11-24-15-26/h3-11,13,15,18H,1-2,12,14H2
• InChIKey: NXWYLRRXZAXDQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorobenzoyl)-1-[4-(1H-imidazol-1-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-(4-chlorobenzoyl)-1-[4-(imidazol-1-yl)benzoyl]piperidine
• Synonyms: (4-chlorophenyl){1-[4-(1H-imidazol-1-yl)benzoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.34699
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1463664
• LogD (pH = 7.4): 3.5891557
• Log P: 3.6217046
• Molar Refractivity: 119.728 cm^3
• Polarizability: 42.078316 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.56
• LOG S: -5.39
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4