(4S)-3,3,4-trimethyl-1-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-ol

• ChemBase ID: 570397
• Molecular Formular: C13H23N3OS
• Molecular Mass: 269.40622
• Monoisotopic Mass: 269.15618337
• SMILES: c1(sc(nn1)C(C)C)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: CC(c1nnc(s1)N1CC[C@](C(C1)(C)C)(C)O)C
• InChI: InChI=1S/C13H23N3OS/c1-9(2)10-14-15-11(18-10)16-7-6-13(5,17)12(3,4)8-16/h9,17H,6-8H2,1-5H3/t13-/m0/s1
• InChIKey: NNIFMPUWZKVNIC-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3,3,4-trimethyl-1-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-4-ol
• IUPAC Traditional name: (4S)-1-(5-isopropyl-1,3,4-thiadiazol-2-yl)-3,3,4-trimethylpiperidin-4-ol
• Synonyms: (4S*)-1-(5-isopropyl-1,3,4-thiadiazol-2-yl)-3,3,4-trimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4774687
• LogD (pH = 7.4): 2.4774837
• Log P: 2.477484
• Molar Refractivity: 76.055 cm^3
• Polarizability: 28.460749 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.91
• LOG S: -2.8
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2