N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-methylpiperidine-2-carboxamide

• ChemBase ID: 597007
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)C2N(C)CCCC2)cccn1
• Canonical SMILES: CN1CCCCC1C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H27N3O2/c1-15-8-6-9-16(2)19(15)26-21-17(10-7-12-22-21)14-23-20(25)18-11-4-5-13-24(18)3/h6-10,12,18H,4-5,11,13-14H2,1-3H3,(H,23,25)
• InChIKey: XRZHHMUUAJBMBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-methylpiperidine-2-carboxamide
• IUPAC Traditional name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1-methylpiperidine-2-carboxamide
• Synonyms: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-1-methyl-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.063253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7720965
• LogD (pH = 7.4): 3.4144886
• Log P: 3.7755969
• Molar Refractivity: 103.7713 cm^3
• Polarizability: 40.02893 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: 4.03
• LOG S: -3.43
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5