N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-1-methylpiperidine-3-carboxamide

• ChemBase ID: 577329
• Molecular Formular: C19H21F2N3O2
• Molecular Mass: 361.3857464
• Monoisotopic Mass: 361.16018337
• SMILES: c1(c(CNC(=O)C2CN(CCC2)C)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: CN1CCCC(C1)C(=O)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C19H21F2N3O2/c1-24-9-3-5-14(12-24)18(25)23-11-13-4-2-8-22-19(13)26-17-7-6-15(20)10-16(17)21/h2,4,6-8,10,14H,3,5,9,11-12H2,1H3,(H,23,25)
• InChIKey: SERXKQVFSFQKPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-1-methylpiperidine-3-carboxamide
• IUPAC Traditional name: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-1-methylpiperidine-3-carboxamide
• Synonyms: N-{[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl}-1-methyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.772565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5348371
• LogD (pH = 7.4): 0.9974841
• Log P: 2.7228703
• Molar Refractivity: 94.3777 cm^3
• Polarizability: 35.869053 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: 2.72
• LOG S: -3.42
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5