(3R,4S)-3,4-dimethyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol

• ChemBase ID: 554098
• Molecular Formular: C12H21N3OS
• Molecular Mass: 255.37964
• Monoisotopic Mass: 255.14053331
• SMILES: c1(sc(nn1)CCC)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CCCc1nnc(s1)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C12H21N3OS/c1-4-5-10-13-14-11(17-10)15-7-6-12(3,16)9(2)8-15/h9,16H,4-8H2,1-3H3/t9-,12+/m1/s1
• InChIKey: PDGRHVMDIKSMEF-SKDRFNHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-3,4-dimethyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol
• IUPAC Traditional name: (3R,4S)-3,4-dimethyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol
• Synonyms: (3R*,4S*)-3,4-dimethyl-1-(5-propyl-1,3,4-thiadiazol-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 71.7386 cm^3
• Polarizability: 26.626432 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.716433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8866967
• LogD (pH = 7.4): 1.8867146
• Log P: 1.8867148

供应商提供(Chembridge)

• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 1.55
• LOG S: -2.39