2-(3-{[2-(hydroxymethyl)piperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase ID: 715602
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: N1(Cc2cc(OCC(=O)N)ccc2)C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C15H22N2O3/c16-15(19)11-20-14-6-3-4-12(8-14)9-17-7-2-1-5-13(17)10-18/h3-4,6,8,13,18H,1-2,5,7,9-11H2,(H2,16,19)
• InChIKey: SZGLYAUVNXXMRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[2-(hydroxymethyl)piperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC Traditional name: 2-(3-{[2-(hydroxymethyl)piperidin-1-yl]methyl}phenoxy)acetamide
• Synonyms: 2-(3-{[2-(hydroxymethyl)piperidin-1-yl]methyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.935738
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.35339
• LogD (pH = 7.4): -0.63846254
• Log P: 0.6480432
• Molar Refractivity: 77.0752 cm^3
• Polarizability: 30.20351 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.1
• LOG S: -2.17
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 6