(3S,4S)-4-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3,4-diol

• ChemBase ID: 436680
• Molecular Formular: C16H20N2O2S
• Molecular Mass: 304.4072
• Monoisotopic Mass: 304.12454889
• SMILES: n1c(csc1CN1C[C@@H]([C@](CC1)(O)C)O)c1ccccc1
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C16H20N2O2S/c1-16(20)7-8-18(9-14(16)19)10-15-17-13(11-21-15)12-5-3-2-4-6-12/h2-6,11,14,19-20H,7-10H2,1H3/t14-,16-/m0/s1
• InChIKey: AMGRNFZUBXBCRQ-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-4-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3,4-diol
• Synonyms: (3S*,4S*)-4-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine-3,4-diol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 2.38
• LOG S: -2.44
• Polar Surface Area: 56.59 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.47964
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07138841
• LogD (pH = 7.4): 1.3921201
• Log P: 1.5880191
• Molar Refractivity: 83.3599 cm^3
• Polarizability: 33.975967 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3