[(3R,5R)-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase ID: 722247
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: c1(C(=O)N2C[C@@H](CN3CCCC3)C[C@H](C2)CO)c(nc(s1)OC)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1sc(nc1C)OC
• InChI: InChI=1S/C17H27N3O3S/c1-12-15(24-17(18-12)23-2)16(22)20-9-13(7-14(10-20)11-21)8-19-5-3-4-6-19/h13-14,21H,3-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: YYVATXZTFHORRO-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,5R)-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [(3R,5R)-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• Synonyms: [(3R*,5R*)-1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430059
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.750939
• LogD (pH = 7.4): -1.4389697
• Log P: 0.62503135
• Molar Refractivity: 94.4631 cm^3
• Polarizability: 36.24825 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.07
• LOG S: -3.16
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 5