N-(3-fluorophenyl)-3-[methyl(2-phenylethyl)amino]piperidine-1-carboxamide

• ChemBase ID: 471484
• Molecular Formular: C21H26FN3O
• Molecular Mass: 355.4490432
• Monoisotopic Mass: 355.20599069
• SMILES: C(=O)(N1CC(N(CCc2ccccc2)C)CCC1)Nc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)NC(=O)N1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C21H26FN3O/c1-24(14-12-17-7-3-2-4-8-17)20-11-6-13-25(16-20)21(26)23-19-10-5-9-18(22)15-19/h2-5,7-10,15,20H,6,11-14,16H2,1H3,(H,23,26)
• InChIKey: NTJNXJNGVOKFTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-3-[methyl(2-phenylethyl)amino]piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-fluorophenyl)-3-[methyl(2-phenylethyl)amino]piperidine-1-carboxamide
• Synonyms: N-(3-fluorophenyl)-3-[methyl(2-phenylethyl)amino]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.867743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7771118
• LogD (pH = 7.4): 2.3824236
• Log P: 3.964808
• Molar Refractivity: 104.2054 cm^3
• Polarizability: 39.197857 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.27
• LOG S: -4.62
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5