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

• ChemBase ID: 775841
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: c1(ncc(s1)CN1C[C@H]([C@@H](CC1)N)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C16H21N3O2S/c1-21-15-5-3-2-4-12(15)16-18-8-11(22-16)9-19-7-6-13(17)14(20)10-19/h2-5,8,13-14,20H,6-7,9-10,17H2,1H3/t13-,14-/m1/s1
• InChIKey: YUSQDGZLTBDEEU-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.238552
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2388499
• LogD (pH = 7.4): -1.3262546
• Log P: 1.0938569
• Molar Refractivity: 97.6369 cm^3
• Polarizability: 34.89281 Å^3
• Polar Surface Area: 71.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.21
• LOG S: -1.55
• Polar Surface Area: 71.61 Å^2
• Rotatable Bonds: 4