N-[(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidin-4-yl)methyl]acetamide

• ChemBase ID: 693717
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: c1(c(ccc(c1)CN1CCC(CNC(=O)C)CC1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCC(CC1)CNC(=O)C
• InChI: InChI=1S/C18H28N2O3/c1-3-23-18-5-4-16(10-17(18)13-21)12-20-8-6-15(7-9-20)11-19-14(2)22/h4-5,10,15,21H,3,6-9,11-13H2,1-2H3,(H,19,22)
• InChIKey: YKCVDOHJPIYGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidin-4-yl)methyl]acetamide
• IUPAC Traditional name: N-[(1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}piperidin-4-yl)methyl]acetamide
• Synonyms: N-({1-[4-ethoxy-3-(hydroxymethyl)benzyl]-4-piperidinyl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.640337
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9554889
• LogD (pH = 7.4): -0.1905929
• Log P: 0.83705467
• Molar Refractivity: 92.272 cm^3
• Polarizability: 35.717854 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.51
• LOG S: -1.97
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7