{4-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}methanol

• ChemBase ID: 861893
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(n(ccn1)CCCC)C1CCN(C(=O)c2ccc(cc2)CO)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)c1ccc(cc1)CO
• InChI: InChI=1S/C20H27N3O2/c1-2-3-11-22-14-10-21-19(22)17-8-12-23(13-9-17)20(25)18-6-4-16(15-24)5-7-18/h4-7,10,14,17,24H,2-3,8-9,11-13,15H2,1H3
• InChIKey: HYZCXMDVOGFYIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}methanol
• IUPAC Traditional name: {4-[4-(1-butylimidazol-2-yl)piperidine-1-carbonyl]phenyl}methanol
• Synonyms: (4-{[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.891498
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6443273
• LogD (pH = 7.4): 2.2951012
• Log P: 2.3257604
• Molar Refractivity: 99.7077 cm^3
• Polarizability: 37.785137 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.99
• LOG S: -2.54
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6