2-[2-(dimethylamino)ethyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 843406
• Molecular Formular: C18H28FN3O
• Molecular Mass: 321.4328232
• Monoisotopic Mass: 321.22164075
• SMILES: N1(C(=O)NCCc2c(F)cccc2)C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1C(=O)NCCc1ccccc1F)C
• InChI: InChI=1S/C18H28FN3O/c1-21(2)14-11-16-8-5-6-13-22(16)18(23)20-12-10-15-7-3-4-9-17(15)19/h3-4,7,9,16H,5-6,8,10-14H2,1-2H3,(H,20,23)
• InChIKey: VVBMYXZSMCOBRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)ethyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: 2-[2-(dimethylamino)ethyl]-N-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxamide
• Synonyms: 2-[2-(dimethylamino)ethyl]-N-[2-(2-fluorophenyl)ethyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.946266
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.85948044
• LogD (pH = 7.4): 0.59432375
• Log P: 2.4517682
• Molar Refractivity: 92.1134 cm^3
• Polarizability: 35.219734 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.14
• LOG S: -4.23
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6