1-{1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}piperidin-3-ol

• ChemBase ID: 854290
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C(=O)(N1CCC(N2CC(O)CCC2)CC1)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C20H26N4O2/c25-18-5-2-10-24(14-18)17-6-11-23(12-7-17)20(26)16-4-1-3-15(13-16)19-21-8-9-22-19/h1,3-4,8-9,13,17-18,25H,2,5-7,10-12,14H2,(H,21,22)
• InChIKey: HAOWTXOJULYFMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-4-yl}piperidin-3-ol
• Synonyms: 1'-[3-(1H-imidazol-2-yl)benzoyl]-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9481523
• LogD (pH = 7.4): -0.79455894
• Log P: 0.97980714
• Molar Refractivity: 111.9408 cm^3
• Polarizability: 39.34171 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.52
• LOG S: -2.23
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3