2-(aminomethyl)-N-(2-fluoro-5-methylphenyl)piperidine-1-carboxamide

• ChemBase ID: 542900
• Molecular Formular: C14H20FN3O
• Molecular Mass: 265.3265032
• Monoisotopic Mass: 265.1590405
• SMILES: C(=O)(N1C(CN)CCCC1)Nc1c(ccc(c1)C)F
• Canonical SMILES: NCC1CCCCN1C(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C14H20FN3O/c1-10-5-6-12(15)13(8-10)17-14(19)18-7-3-2-4-11(18)9-16/h5-6,8,11H,2-4,7,9,16H2,1H3,(H,17,19)
• InChIKey: CTUKTTUPNCNFHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-N-(2-fluoro-5-methylphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 2-(aminomethyl)-N-(2-fluoro-5-methylphenyl)piperidine-1-carboxamide
• Synonyms: 2-(aminomethyl)-N-(2-fluoro-5-methylphenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.410014
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.849933
• LogD (pH = 7.4): 0.3351407
• Log P: 2.0940354
• Molar Refractivity: 74.4107 cm^3
• Polarizability: 27.78263 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.35
• LOG S: -2.29
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2