1-[4-({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)piperidin-1-yl]ethan-1-one

• ChemBase ID: 657640
• Molecular Formular: C12H22FN3O
• Molecular Mass: 243.3209832
• Monoisotopic Mass: 243.17469056
• SMILES: N1(C(=O)C)CCC(NC[C@H]2NC[C@H](C2)F)CC1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C12H22FN3O/c1-9(17)16-4-2-11(3-5-16)15-8-12-6-10(13)7-14-12/h10-12,14-15H,2-8H2,1H3/t10-,12-/m0/s1
• InChIKey: SKYWYXIQTBHGEK-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)piperidin-1-yl]ethanone
• Synonyms: 1-acetyl-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.3830843
• LogD (pH = 7.4): -3.5325868
• Log P: -1.0946227
• Molar Refractivity: 63.9771 cm^3
• Polarizability: 25.348738 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.55
• LOG S: -1.82
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3