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

• ChemBase ID: 760309
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: N1(C(=O)c2ncsc2)C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1cscn1
• InChI: InChI=1S/C15H23N3O2S/c19-9-13-5-12(6-17-3-1-2-4-17)7-18(8-13)15(20)14-10-21-11-16-14/h10-13,19H,1-9H2/t12-,13-/m1/s1
• InChIKey: LZYFSTRURDPHJW-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4300585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1515694
• LogD (pH = 7.4): -1.8288103
• Log P: 0.22049335
• Molar Refractivity: 83.779 cm^3
• Polarizability: 31.93493 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.35
• LOG S: -2.47
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4