3-{1-[2-(2-acetyl-4,5-dimethoxyphenyl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 332158
• Molecular Formular: C20H28N2O5
• Molecular Mass: 376.44672
• Monoisotopic Mass: 376.19982201
• SMILES: N1(C(=O)Cc2c(cc(c(c2)OC)OC)C(=O)C)CC(CCC(=O)N)CCC1
• Canonical SMILES: COc1cc(CC(=O)N2CCCC(C2)CCC(=O)N)c(cc1OC)C(=O)C
• InChI: InChI=1S/C20H28N2O5/c1-13(23)16-11-18(27-3)17(26-2)9-15(16)10-20(25)22-8-4-5-14(12-22)6-7-19(21)24/h9,11,14H,4-8,10,12H2,1-3H3,(H2,21,24)
• InChIKey: GICGTARJRLIWPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(2-acetyl-4,5-dimethoxyphenyl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: 3-{1-[2-(2-acetyl-4,5-dimethoxyphenyl)acetyl]piperidin-3-yl}propanamide
• Synonyms: 3-{1-[(2-acetyl-4,5-dimethoxyphenyl)acetyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.777459
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.47100037
• LogD (pH = 7.4): 0.47100052
• Log P: 0.47100052
• Molar Refractivity: 101.6136 cm^3
• Polarizability: 39.23764 Å^3
• Polar Surface Area: 98.93 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: 0.72
• LOG S: -2.56
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 8