1-ethyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 411425
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(c(CNC(=O)C2CN(CCC2)CC)cccn1)Oc1c(C)cccc1
• Canonical SMILES: CCN1CCCC(C1)C(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C21H27N3O2/c1-3-24-13-7-10-18(15-24)20(25)23-14-17-9-6-12-22-21(17)26-19-11-5-4-8-16(19)2/h4-6,8-9,11-12,18H,3,7,10,13-15H2,1-2H3,(H,23,25)
• InChIKey: GCJBAAODDKUHCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.269997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.046632353
• LogD (pH = 7.4): 1.321006
• Log P: 3.3076959
• Molar Refractivity: 103.7347 cm^3
• Polarizability: 40.105927 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: 3.66
• LOG S: -3.45
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5