4-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide

• ChemBase ID: 731086
• Molecular Formular: C16H24ClN3O2
• Molecular Mass: 325.83366
• Monoisotopic Mass: 325.1557047
• SMILES: C1(C(=O)NCCN(C)C)(Oc2ccc(Cl)cc2)CCNCC1
• Canonical SMILES: CN(CCNC(=O)C1(CCNCC1)Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C16H24ClN3O2/c1-20(2)12-11-19-15(21)16(7-9-18-10-8-16)22-14-5-3-13(17)4-6-14/h3-6,18H,7-12H2,1-2H3,(H,19,21)
• InChIKey: HEBOWPRIMQTUSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 4-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide
• Synonyms: 4-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.455806
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.8703623
• LogD (pH = 7.4): -2.1111026
• Log P: 1.2048858
• Molar Refractivity: 88.3448 cm^3
• Polarizability: 34.81694 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.83
• LOG S: -3.14
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6