(3R,4R)-4-amino-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-3-ol

• ChemBase ID: 377697
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: c1(ncc(s1)CN1C[C@H]([C@@H](CC1)N)O)c1c(C)cccc1
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)Cc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C16H21N3OS/c1-11-4-2-3-5-13(11)16-18-8-12(21-16)9-19-7-6-14(17)15(20)10-19/h2-5,8,14-15,20H,6-7,9-10,17H2,1H3/t14-,15-/m1/s1
• InChIKey: BWLWWABXUIWLHY-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-amino-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-amino-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-amino-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.238554
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6820288
• LogD (pH = 7.4): -0.6840161
• Log P: 1.7649496
• Molar Refractivity: 96.2149 cm^3
• Polarizability: 34.13574 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.94
• LOG S: -2.06
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 3