(3R,4R)-4-amino-1-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-3-ol

• ChemBase ID: 530301
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: N1(c2nc3c(cc2)CCCC3)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)c1ccc2c(n1)CCCC2
• InChI: InChI=1S/C14H21N3O/c15-11-7-8-17(9-13(11)18)14-6-5-10-3-1-2-4-12(10)16-14/h5-6,11,13,18H,1-4,7-9,15H2/t11-,13-/m1/s1
• InChIKey: YLMWAANWHVIXME-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-amino-1-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-amino-1-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-amino-1-(5,6,7,8-tetrahydroquinolin-2-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.222399
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2382123
• LogD (pH = 7.4): -0.9472341
• Log P: 1.3051281
• Molar Refractivity: 72.1805 cm^3
• Polarizability: 27.674118 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.88
• LOG S: -0.75
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 1