N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-methylpiperidine-2-carboxamide

• ChemBase ID: 832871
• Molecular Formular: C19H22FN3O2
• Molecular Mass: 343.3952832
• Monoisotopic Mass: 343.16960518
• SMILES: c1(c(CNC(=O)C2N(C)CCCC2)cccn1)Oc1c(F)cccc1
• Canonical SMILES: CN1CCCCC1C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H22FN3O2/c1-23-12-5-4-9-16(23)18(24)22-13-14-7-6-11-21-19(14)25-17-10-3-2-8-15(17)20/h2-3,6-8,10-11,16H,4-5,9,12-13H2,1H3,(H,22,24)
• InChIKey: IKPVPPQXTJCFFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-methylpiperidine-2-carboxamide
• IUPAC Traditional name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-1-methylpiperidine-2-carboxamide
• Synonyms: N-{[2-(2-fluorophenoxy)-3-pyridinyl]methyl}-1-methyl-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.191851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8891763
• LogD (pH = 7.4): 2.5310545
• Log P: 2.891456
• Molar Refractivity: 93.9053 cm^3
• Polarizability: 36.1579 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -3.19
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5