1-[(3S)-3-aminopiperidin-1-yl]-4-(4-chlorophenyl)butan-1-one

• ChemBase ID: 455929
• Molecular Formular: C15H21ClN2O
• Molecular Mass: 280.79304
• Monoisotopic Mass: 280.13424098
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)C[C@@H](N)CCC1
• Canonical SMILES: N[C@H]1CCCN(C1)C(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C15H21ClN2O/c16-13-8-6-12(7-9-13)3-1-5-15(19)18-10-2-4-14(17)11-18/h6-9,14H,1-5,10-11,17H2/t14-/m0/s1
• InChIKey: UWOSXPKZBUQNQS-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S)-3-aminopiperidin-1-yl]-4-(4-chlorophenyl)butan-1-one
• IUPAC Traditional name: 1-[(3S)-3-aminopiperidin-1-yl]-4-(4-chlorophenyl)butan-1-one
• Synonyms: (3S)-1-[4-(4-chlorophenyl)butanoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.56628036
• LogD (pH = 7.4): 0.43503347
• Log P: 2.4131663
• Molar Refractivity: 78.149 cm^3
• Polarizability: 30.766874 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.6
• LOG S: -3.47
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4