(3R,4R)-4-cyclobutyl-1-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-3-methylpiperidin-4-ol

• ChemBase ID: 517463
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: [C@]1([C@@H](CN(Cc2c(OCCCn3cncc3)cccc2)CC1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1ccccc1OCCCn1cncc1
• InChI: InChI=1S/C23H33N3O2/c1-19-16-26(13-10-23(19,27)21-7-4-8-21)17-20-6-2-3-9-22(20)28-15-5-12-25-14-11-24-18-25/h2-3,6,9,11,14,18-19,21,27H,4-5,7-8,10,12-13,15-17H2,1H3/t19-,23+/m1/s1
• InChIKey: JBAALTTWGNDQDI-XXBNENTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-cyclobutyl-1-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-4-cyclobutyl-1-({2-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-4-cyclobutyl-1-{2-[3-(1H-imidazol-1-yl)propoxy]benzyl}-3-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.281132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7860333
• LogD (pH = 7.4): 1.418053
• Log P: 2.6701558
• Molar Refractivity: 112.4431 cm^3
• Polarizability: 43.802696 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -3.29
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 8