3-[(4-{[1-(1H-imidazol-1-yl)propan-2-yl]amino}piperidin-1-yl)methyl]phenol

• ChemBase ID: 746308
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: n1cn(cc1)CC(NC1CCN(Cc2cc(O)ccc2)CC1)C
• Canonical SMILES: CC(Cn1cncc1)NC1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C18H26N4O/c1-15(12-22-10-7-19-14-22)20-17-5-8-21(9-6-17)13-16-3-2-4-18(23)11-16/h2-4,7,10-11,14-15,17,20,23H,5-6,8-9,12-13H2,1H3
• InChIKey: IAKHOSKQVPIUHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-{[1-(1H-imidazol-1-yl)propan-2-yl]amino}piperidin-1-yl)methyl]phenol
• IUPAC Traditional name: 3-[(4-{[1-(imidazol-1-yl)propan-2-yl]amino}piperidin-1-yl)methyl]phenol
• Synonyms: 3-[(4-{[2-(1H-imidazol-1-yl)-1-methylethyl]amino}piperidin-1-yl)methyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.365494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3307061
• LogD (pH = 7.4): -1.1531891
• Log P: 0.5921444
• Molar Refractivity: 93.0973 cm^3
• Polarizability: 36.161922 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -0.84
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 6