4-{4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}-2-methylbut-3-yn-2-ol

• ChemBase ID: 840364
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: C(=O)(N1CCC(c2ncc[nH]2)CC1)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C20H23N3O2/c1-20(2,25)10-7-15-3-5-17(6-4-15)19(24)23-13-8-16(9-14-23)18-21-11-12-22-18/h3-6,11-12,16,25H,8-9,13-14H2,1-2H3,(H,21,22)
• InChIKey: KFHCDIFUASQFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-{4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}-2-methylbut-3-yn-2-ol
• Synonyms: 4-(4-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}phenyl)-2-methyl-3-butyn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.834068
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1809251
• LogD (pH = 7.4): 1.903934
• Log P: 1.9491811
• Molar Refractivity: 95.6263 cm^3
• Polarizability: 36.76519 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.14
• LOG S: -2.63
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4