(3R,4R)-4-amino-1-({2-[4-(1H-imidazol-1-yl)butoxy]phenyl}methyl)piperidin-3-ol

• ChemBase ID: 487141
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(Cc2c(OCCCCn3cncc3)cccc2)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)Cc1ccccc1OCCCCn1cncc1
• InChI: InChI=1S/C19H28N4O2/c20-17-7-10-23(14-18(17)24)13-16-5-1-2-6-19(16)25-12-4-3-9-22-11-8-21-15-22/h1-2,5-6,8,11,15,17-18,24H,3-4,7,9-10,12-14,20H2/t17-,18-/m1/s1
• InChIKey: VIEPMFVFOPSBOL-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.238598
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.1675572
• LogD (pH = 7.4): -1.7421727
• Log P: 0.76210374
• Molar Refractivity: 98.9933 cm^3
• Polarizability: 38.688282 Å^3
• Polar Surface Area: 76.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.66
• LOG S: -1.27
• Polar Surface Area: 76.54 Å^2
• Rotatable Bonds: 8