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

• ChemBase ID: 698810
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1C(C)CCCC1)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: CC1CCCCN1C(=O)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C22H27N3O3/c1-15-8-6-9-16(2)19(15)28-21-18(11-7-12-23-21)14-24-20(26)22(27)25-13-5-4-10-17(25)3/h6-9,11-12,17H,4-5,10,13-14H2,1-3H3,(H,24,26)
• InChIKey: CQZYUCPUXSKSRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2-methylpiperidin-1-yl)-2-oxoacetamide
• IUPAC Traditional name: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2-methylpiperidin-1-yl)-2-oxoacetamide
• Synonyms: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(2-methylpiperidin-1-yl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.311986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6886559
• LogD (pH = 7.4): 3.6887152
• Log P: 3.6887207
• Molar Refractivity: 108.4263 cm^3
• Polarizability: 41.5511 Å^3
• Polar Surface Area: 71.53 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: 2.8
• LOG S: -4.37
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5