3-[1-(3-acetamidobenzoyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide

• ChemBase ID: 567927
• Molecular Formular: C24H29N3O4
• Molecular Mass: 423.50476
• Monoisotopic Mass: 423.21580642
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1)c1cc(NC(=O)C)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C24H29N3O4/c1-17(28)25-20-6-3-5-19(15-20)24(30)27-13-11-18(12-14-27)9-10-23(29)26-21-7-4-8-22(16-21)31-2/h3-8,15-16,18H,9-14H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: JLEYINOHUADQKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-acetamidobenzoyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-[1-(3-acetamidobenzoyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• Synonyms: 3-{1-[3-(acetylamino)benzoyl]-4-piperidinyl}-N-(3-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.573886
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.49186
• LogD (pH = 7.4): 2.4918597
• Log P: 2.4918602
• Molar Refractivity: 122.0913 cm^3
• Polarizability: 45.36017 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: 2.35
• LOG S: -5.38
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6