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

• ChemBase ID: 698444
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: N1(C[C@H]([C@@H](CC1)N)O)Cc1ccc(cc1)OCCCn1cncc1
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)Cc1ccc(cc1)OCCCn1cncc1
• InChI: InChI=1S/C18H26N4O2/c19-17-6-9-22(13-18(17)23)12-15-2-4-16(5-3-15)24-11-1-8-21-10-7-20-14-21/h2-5,7,10,14,17-18,23H,1,6,8-9,11-13,19H2/t17-,18-/m1/s1
• InChIKey: YWVLXIRLNGNSLM-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.238608
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.957852
• LogD (pH = 7.4): -2.3479936
• Log P: 0.24474108
• Molar Refractivity: 94.3487 cm^3
• Polarizability: 36.845978 Å^3
• Polar Surface Area: 76.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.28
• LOG S: -0.84
• Polar Surface Area: 76.54 Å^2
• Rotatable Bonds: 7