1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-methanesulfonylpropan-1-one

• ChemBase ID: 705346
• Molecular Formular: C15H28N2O4S
• Molecular Mass: 332.45882
• Monoisotopic Mass: 332.17697839
• SMILES: N1(C(=O)CCS(=O)(=O)C)C[C@@H](CN2CCCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)CCS(=O)(=O)C
• InChI: InChI=1S/C15H28N2O4S/c1-22(20,21)7-4-15(19)17-10-13(8-14(11-17)12-18)9-16-5-2-3-6-16/h13-14,18H,2-12H2,1H3/t13-,14+/m1/s1
• InChIKey: URVJKAHQPJZLSH-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-methanesulfonylpropan-1-one
• IUPAC Traditional name: 1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-methanesulfonylpropan-1-one
• Synonyms: [(3S*,5R*)-1-[3-(methylsulfonyl)propanoyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.495207
• LogD (pH = 7.4): -2.7214205
• Log P: -1.888765
• Molar Refractivity: 86.8624 cm^3
• Polarizability: 34.47763 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.09
• LOG S: -2.0
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6