2-[4-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-5-methylphenol

• ChemBase ID: 712698
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)Cc3ccccc3)CC2)c(cc(cc1)C)O
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-17-7-8-20(21(27)15-17)23(28)25-12-9-19(10-13-25)22-24-11-14-26(22)16-18-5-3-2-4-6-18/h2-8,11,14-15,19,27H,9-10,12-13,16H2,1H3
• InChIKey: QYFWADHFVJETFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-5-methylphenol
• IUPAC Traditional name: 2-[4-(1-benzylimidazol-2-yl)piperidine-1-carbonyl]-5-methylphenol
• Synonyms: 2-{[4-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-5-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.282536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6915421
• LogD (pH = 7.4): 4.2718344
• Log P: 4.3535404
• Molar Refractivity: 110.6529 cm^3
• Polarizability: 41.771732 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: 2.82
• LOG S: -3.77
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4