N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(2-methoxyphenoxy)acetamide

• ChemBase ID: 626403
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: N1(c2c(CNC(=O)COc3c(OC)cccc3)cccn2)CC(O)CCC1
• Canonical SMILES: COc1ccccc1OCC(=O)NCc1cccnc1N1CCCC(C1)O
• InChI: InChI=1S/C20H25N3O4/c1-26-17-8-2-3-9-18(17)27-14-19(25)22-12-15-6-4-10-21-20(15)23-11-5-7-16(24)13-23/h2-4,6,8-10,16,24H,5,7,11-14H2,1H3,(H,22,25)
• InChIKey: RWOVRQQCCPUPCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(2-methoxyphenoxy)acetamide
• IUPAC Traditional name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(2-methoxyphenoxy)acetamide
• Synonyms: N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}-2-(2-methoxyphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748936
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.85755277
• LogD (pH = 7.4): 1.5143632
• Log P: 1.5373846
• Molar Refractivity: 102.4892 cm^3
• Polarizability: 39.20432 Å^3
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.4
• LOG S: -3.24
• Polar Surface Area: 83.92 Å^2
• Rotatable Bonds: 6