(3S,4S)-4-(piperidin-1-yl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-ol

• ChemBase ID: 649240
• Molecular Formular: C13H21N3OS
• Molecular Mass: 267.39034
• Monoisotopic Mass: 267.14053331
• SMILES: [C@H]1([C@H](CN(C1)Cc1nccs1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1nccs1
• InChI: InChI=1S/C13H21N3OS/c17-12-9-15(10-13-14-4-7-18-13)8-11(12)16-5-2-1-3-6-16/h4,7,11-12,17H,1-3,5-6,8-10H2/t11-,12-/m0/s1
• InChIKey: XXSPOBAJJBYWPL-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(piperidin-1-yl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(piperidin-1-yl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-piperidin-1-yl-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0692081
• LogD (pH = 7.4): -0.30635554
• Log P: 0.77351964
• Molar Refractivity: 72.9609 cm^3
• Polarizability: 28.739452 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.34
• LOG S: -1.29
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3