(3R,4R)-4-amino-1-[4-(benzyloxy)butyl]piperidin-3-ol

• ChemBase ID: 496972
• Molecular Formular: C16H26N2O2
• Molecular Mass: 278.38984
• Monoisotopic Mass: 278.19942808
• SMILES: N1(C[C@H]([C@@H](CC1)N)O)CCCCOCc1ccccc1
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)CCCCOCc1ccccc1
• InChI: InChI=1S/C16H26N2O2/c17-15-8-10-18(12-16(15)19)9-4-5-11-20-13-14-6-2-1-3-7-14/h1-3,6-7,15-16,19H,4-5,8-13,17H2/t15-,16-/m1/s1
• InChIKey: GVUGHIPGFNURCH-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-amino-1-[4-(benzyloxy)butyl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-amino-1-[4-(benzyloxy)butyl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-amino-1-[4-(benzyloxy)butyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.239361
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.491434
• LogD (pH = 7.4): -2.085968
• Log P: 0.9658726
• Molar Refractivity: 81.6331 cm^3
• Polarizability: 32.381268 Å^3
• Polar Surface Area: 58.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -1.54
• Polar Surface Area: 58.72 Å^2
• Rotatable Bonds: 7