(3S,4R)-1-[(2-amino-4-chloro-1,3-thiazol-5-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase ID: 706443
• Molecular Formular: C14H18ClN3OS2
• Molecular Mass: 343.89522
• Monoisotopic Mass: 343.05798189
• SMILES: n1c(c(sc1N)CN1C[C@H]([C@H](c2c(ccs2)C)CC1)O)Cl
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1sc(nc1Cl)N
• InChI: InChI=1S/C14H18ClN3OS2/c1-8-3-5-20-12(8)9-2-4-18(6-10(9)19)7-11-13(15)17-14(16)21-11/h3,5,9-10,19H,2,4,6-7H2,1H3,(H2,16,17)/t9-,10-/m1/s1
• InChIKey: ZNUHXOXSRLXKSY-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(2-amino-4-chloro-1,3-thiazol-5-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-[(2-amino-4-chloro-1,3-thiazol-5-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-[(2-amino-4-chloro-1,3-thiazol-5-yl)methyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.344536
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2345471
• LogD (pH = 7.4): 2.8069339
• Log P: 3.0859628
• Molar Refractivity: 89.6894 cm^3
• Polarizability: 33.652897 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: 3
• H Donor: 2
• Log P: 2.41
• LOG S: -2.76
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 3