2-(2,4-dichlorophenoxy)-N-[(3S)-piperidin-3-yl]acetamide

• ChemBase ID: 564586
• Molecular Formular: C13H16Cl2N2O2
• Molecular Mass: 303.18434
• Monoisotopic Mass: 302.05888312
• SMILES: c1(cc(ccc1OCC(=O)N[C@@H]1CNCCC1)Cl)Cl
• Canonical SMILES: O=C(N[C@H]1CCCNC1)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H16Cl2N2O2/c14-9-3-4-12(11(15)6-9)19-8-13(18)17-10-2-1-5-16-7-10/h3-4,6,10,16H,1-2,5,7-8H2,(H,17,18)/t10-/m0/s1
• InChIKey: URFVOKHEBNMPOF-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)-N-[(3S)-piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)-N-[(3S)-piperidin-3-yl]acetamide
• Synonyms: 2-(2,4-dichlorophenoxy)-N-[(3S)-3-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.419227
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1560206
• LogD (pH = 7.4): -0.0752766
• Log P: 2.0195417
• Molar Refractivity: 74.8699 cm^3
• Polarizability: 29.713575 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.51
• LOG S: -3.56
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4