3-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenol

• ChemBase ID: 843459
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(C2CN(C(=O)c3cc(O)ccc3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1)O
• InChI: InChI=1S/C19H25N3O2/c1-2-3-10-21-12-9-20-18(21)16-7-5-11-22(14-16)19(24)15-6-4-8-17(23)13-15/h4,6,8-9,12-13,16,23H,2-3,5,7,10-11,14H2,1H3
• InChIKey: ROACHZNBCSDXAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenol
• IUPAC Traditional name: 3-[3-(1-butylimidazol-2-yl)piperidine-1-carbonyl]phenol
• Synonyms: 3-{[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.819545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.277513
• LogD (pH = 7.4): 2.9003742
• Log P: 2.9454525
• Molar Refractivity: 94.7187 cm^3
• Polarizability: 35.935287 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.87
• LOG S: -2.6
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5