N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-4-oxopentanamide

• ChemBase ID: 500756
• Molecular Formular: C17H23ClN2O2
• Molecular Mass: 322.82972
• Monoisotopic Mass: 322.14480567
• SMILES: N1(CC(NC(=O)CCC(=O)C)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccc(cc1)Cl)CCC(=O)C
• InChI: InChI=1S/C17H23ClN2O2/c1-13(21)4-9-17(22)19-16-3-2-10-20(12-16)11-14-5-7-15(18)8-6-14/h5-8,16H,2-4,9-12H2,1H3,(H,19,22)
• InChIKey: NISPADKOUQLZEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-4-oxopentanamide
• IUPAC Traditional name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-4-oxopentanamide
• Synonyms: N-[1-(4-chlorobenzyl)-3-piperidinyl]-4-oxopentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.972903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0906198
• LogD (pH = 7.4): 2.105312
• Log P: 2.1606028
• Molar Refractivity: 88.4547 cm^3
• Polarizability: 34.527958 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -2.76
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6