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

• ChemBase ID: 454418
• Molecular Formular: C20H23F2N3O2
• Molecular Mass: 375.4123264
• Monoisotopic Mass: 375.17583343
• SMILES: c1(c(CNC(=O)C2N(CC)CCCC2)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: CCN1CCCCC1C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H23F2N3O2/c1-2-25-11-4-3-7-18(25)19(26)24-13-14-6-5-10-23-20(14)27-15-8-9-16(21)17(22)12-15/h5-6,8-10,12,18H,2-4,7,11,13H2,1H3,(H,24,26)
• InChIKey: CNVNQDQBHKNYAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.613642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1339338
• LogD (pH = 7.4): 2.8598814
• Log P: 3.390966
• Molar Refractivity: 98.8703 cm^3
• Polarizability: 37.697666 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.78
• LOG S: -4.05
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5