3-[1-(2-acetamidoacetyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase ID: 322237
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1(C(=O)CNC(=O)C)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)CNC(=O)C
• InChI: InChI=1S/C20H29N3O4/c1-14-11-17(27-3)7-8-18(14)22-19(25)9-6-16-5-4-10-23(13-16)20(26)12-21-15(2)24/h7-8,11,16H,4-6,9-10,12-13H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: XWFHKSPSWZQXSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-acetamidoacetyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-[1-(2-acetamidoacetyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• Synonyms: 3-[1-(N-acetylglycyl)-3-piperidinyl]-N-(4-methoxy-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.117068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8860671
• LogD (pH = 7.4): 0.8860664
• Log P: 0.8860671
• Molar Refractivity: 104.3255 cm^3
• Polarizability: 39.620697 Å^3
• Polar Surface Area: 87.74 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: 0.61
• LOG S: -3.08
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6