(3R,4R)-4-amino-1-({3-[(4-chlorophenyl)methoxy]phenyl}methyl)piperidin-3-ol

• ChemBase ID: 572492
• Molecular Formular: C19H23ClN2O2
• Molecular Mass: 346.85112
• Monoisotopic Mass: 346.14480567
• SMILES: N1(C[C@H]([C@@H](CC1)N)O)Cc1cc(OCc2ccc(Cl)cc2)ccc1
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)Cc1cccc(c1)OCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN2O2/c20-16-6-4-14(5-7-16)13-24-17-3-1-2-15(10-17)11-22-9-8-18(21)19(23)12-22/h1-7,10,18-19,23H,8-9,11-13,21H2/t18-,19-/m1/s1
• InChIKey: KLIOBEGOPHNQSI-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-amino-1-({3-[(4-chlorophenyl)methoxy]phenyl}methyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-amino-1-({3-[(4-chlorophenyl)methoxy]phenyl}methyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-amino-1-{3-[(4-chlorobenzyl)oxy]benzyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2386055
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.001215
• LogD (pH = 7.4): 0.106005624
• Log P: 2.606372
• Molar Refractivity: 96.9602 cm^3
• Polarizability: 38.28493 Å^3
• Polar Surface Area: 58.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.62
• LOG S: -2.96
• Polar Surface Area: 58.72 Å^2
• Rotatable Bonds: 5