1-[2-(3,4-diethoxyphenyl)-2-oxoethyl]piperidine-4-carboxamide

• ChemBase ID: 840131
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: C(=O)(c1cc(c(cc1)OCC)OCC)CN1CCC(C(=O)N)CC1
• Canonical SMILES: CCOc1cc(ccc1OCC)C(=O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C18H26N2O4/c1-3-23-16-6-5-14(11-17(16)24-4-2)15(21)12-20-9-7-13(8-10-20)18(19)22/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H2,19,22)
• InChIKey: ASJHTCNFTVZJDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,4-diethoxyphenyl)-2-oxoethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-(3,4-diethoxyphenyl)-2-oxoethyl]piperidine-4-carboxamide
• Synonyms: 1-[2-(3,4-diethoxyphenyl)-2-oxoethyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.767103
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2290762
• LogD (pH = 7.4): 1.0540963
• Log P: 1.0868332
• Molar Refractivity: 92.5175 cm^3
• Polarizability: 35.84831 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.31
• LOG S: -2.76
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 8