4-[4-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-chlorophenol

• ChemBase ID: 481318
• Molecular Formular: C22H22ClN3O2
• Molecular Mass: 395.88198
• Monoisotopic Mass: 395.14005464
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc(c(cc2)O)Cl)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)O)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C22H22ClN3O2/c23-19-14-18(6-7-20(19)27)22(28)25-11-8-17(9-12-25)21-24-10-13-26(21)15-16-4-2-1-3-5-16/h1-7,10,13-14,17,27H,8-9,11-12,15H2
• InChIKey: GIOURIMNSHHOIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-chlorophenol
• IUPAC Traditional name: 4-[4-(1-benzylimidazol-2-yl)piperidine-1-carbonyl]-2-chlorophenol
• Synonyms: 4-{[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2-chlorophenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0366373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1180537
• LogD (pH = 7.4): 3.1974704
• Log P: 3.4071875
• Molar Refractivity: 110.4165 cm^3
• Polarizability: 41.89539 Å^3
• Polar Surface Area: 58.36 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: -3.85
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4