3-(4-chlorobenzoyl)-1-(1H-imidazol-2-ylmethyl)piperidine

• ChemBase ID: 693673
• Molecular Formular: C16H18ClN3O
• Molecular Mass: 303.78662
• Monoisotopic Mass: 303.11383989
• SMILES: C1(C(=O)c2ccc(cc2)Cl)CN(Cc2ncc[nH]2)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C16H18ClN3O/c17-14-5-3-12(4-6-14)16(21)13-2-1-9-20(10-13)11-15-18-7-8-19-15/h3-8,13H,1-2,9-11H2,(H,18,19)
• InChIKey: NLZYAOHERJHPMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorobenzoyl)-1-(1H-imidazol-2-ylmethyl)piperidine
• IUPAC Traditional name: 3-(4-chlorobenzoyl)-1-(1H-imidazol-2-ylmethyl)piperidine
• Synonyms: (4-chlorophenyl)[1-(1H-imidazol-2-ylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4415953
• LogD (pH = 7.4): 2.390008
• Log P: 2.456641
• Molar Refractivity: 83.7323 cm^3
• Polarizability: 32.34396 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.75
• LOG S: -2.93
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4