N-{[1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]methyl}-2-(2-methoxyphenoxy)acetamide

• ChemBase ID: 766172
• Molecular Formular: C21H24ClN3O4
• Molecular Mass: 417.88596
• Monoisotopic Mass: 417.14553394
• SMILES: N1(C(=O)c2cc(ncc2)Cl)CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)C(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C21H24ClN3O4/c1-28-17-6-2-3-7-18(17)29-14-20(26)24-12-15-5-4-10-25(13-15)21(27)16-8-9-23-19(22)11-16/h2-3,6-9,11,15H,4-5,10,12-14H2,1H3,(H,24,26)
• InChIKey: BNYYTKANVICBDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]methyl}-2-(2-methoxyphenoxy)acetamide
• IUPAC Traditional name: N-{[1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]methyl}-2-(2-methoxyphenoxy)acetamide
• Synonyms: N-{[1-(2-chloroisonicotinoyl)-3-piperidinyl]methyl}-2-(2-methoxyphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.074611
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7692013
• LogD (pH = 7.4): 1.7692018
• Log P: 1.7692019
• Molar Refractivity: 110.6091 cm^3
• Polarizability: 42.252983 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.31
• LOG S: -3.96
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6