N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1-methylpiperidin-4-yl)acetamide

• ChemBase ID: 863302
• Molecular Formular: C18H28N2O4
• Molecular Mass: 336.42592
• Monoisotopic Mass: 336.20490739
• SMILES: c1(cc(cc(c1)OC)OC)C(CNC(=O)CC1CCN(CC1)C)O
• Canonical SMILES: COc1cc(cc(c1)OC)C(CNC(=O)CC1CCN(CC1)C)O
• InChI: InChI=1S/C18H28N2O4/c1-20-6-4-13(5-7-20)8-18(22)19-12-17(21)14-9-15(23-2)11-16(10-14)24-3/h9-11,13,17,21H,4-8,12H2,1-3H3,(H,19,22)
• InChIKey: CTJYNXKGRSIQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1-methylpiperidin-4-yl)acetamide
• IUPAC Traditional name: N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1-methylpiperidin-4-yl)acetamide
• Synonyms: N-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-2-(1-methylpiperidin-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.972473
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.428411
• LogD (pH = 7.4): -0.7468788
• Log P: 0.6474107
• Molar Refractivity: 93.1655 cm^3
• Polarizability: 36.407307 Å^3
• Polar Surface Area: 71.03 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: 0.78
• LOG S: -2.32
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7