N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-methylpiperidine-3-carboxamide

• ChemBase ID: 577838
• Molecular Formular: C19H21F2N3O2
• Molecular Mass: 361.3857464
• Monoisotopic Mass: 361.16018337
• SMILES: C1(C(=O)NCc2c(Oc3cc(c(cc3)F)F)nccc2)(CNCCC1)C
• Canonical SMILES: O=C(C1(C)CCCNC1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H21F2N3O2/c1-19(7-3-8-22-12-19)18(25)24-11-13-4-2-9-23-17(13)26-14-5-6-15(20)16(21)10-14/h2,4-6,9-10,22H,3,7-8,11-12H2,1H3,(H,24,25)
• InChIKey: AXNULZGBBVPGTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-methylpiperidine-3-carboxamide
• IUPAC Traditional name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-methylpiperidine-3-carboxamide
• Synonyms: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-methylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.716163
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3063568
• LogD (pH = 7.4): 0.5887762
• Log P: 2.8958366
• Molar Refractivity: 93.584 cm^3
• Polarizability: 35.866882 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -3.61
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5