3-[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide

• ChemBase ID: 738087
• Molecular Formular: C24H25ClN2O4
• Molecular Mass: 440.9193
• Monoisotopic Mass: 440.15028497
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(c(cc3)OC)Cl)CCC2)oc2c(c1)cccc2
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)CCC1CCCN(C1)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C24H25ClN2O4/c1-30-21-10-9-18(14-19(21)25)26-23(28)11-8-16-5-4-12-27(15-16)24(29)22-13-17-6-2-3-7-20(17)31-22/h2-3,6-7,9-10,13-14,16H,4-5,8,11-12,15H2,1H3,(H,26,28)
• InChIKey: AUUDYOUIGZIPPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-[1-(1-benzofuran-2-carbonyl)piperidin-3-yl]-N-(3-chloro-4-methoxyphenyl)propanamide
• Synonyms: 3-[1-(1-benzofuran-2-ylcarbonyl)-3-piperidinyl]-N-(3-chloro-4-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0152726
• LogD (pH = 7.4): 4.0152726
• Log P: 4.0152726
• Molar Refractivity: 120.6747 cm^3
• Polarizability: 46.749493 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.1
• LOG S: -6.79
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5