N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase ID: 674580
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: C(=O)(N1CC(OCc2cnccc2)CCC1)Nc1cc2C(=O)OCc2cc1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)Nc1ccc2c(c1)C(=O)OC2
• InChI: InChI=1S/C20H21N3O4/c24-19-18-9-16(6-5-15(18)13-27-19)22-20(25)23-8-2-4-17(11-23)26-12-14-3-1-7-21-10-14/h1,3,5-7,9-10,17H,2,4,8,11-13H2,(H,22,25)
• InChIKey: NMVPOUVQXNEGIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-oxo-1H-2-benzofuran-5-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• Synonyms: N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-3-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.96859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7447084
• LogD (pH = 7.4): 1.8040303
• Log P: 1.8048568
• Molar Refractivity: 100.6814 cm^3
• Polarizability: 37.917595 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.7
• LOG S: -1.18
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 4