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

• ChemBase ID: 854628
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: [C@H]1([C@H](CN(C1)Cc1cocc1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1cocc1
• InChI: InChI=1S/C14H22N2O2/c17-14-10-15(8-12-4-7-18-11-12)9-13(14)16-5-2-1-3-6-16/h4,7,11,13-14,17H,1-3,5-6,8-10H2/t13-,14-/m0/s1
• InChIKey: JBWWSPVWFYCCNE-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0693064
• LogD (pH = 7.4): -0.44110954
• Log P: 1.181806
• Molar Refractivity: 70.9389 cm^3
• Polarizability: 27.818235 Å^3
• Polar Surface Area: 39.85 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: 0.67
• LOG S: -0.59
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 3