N-(2-methyl-1-benzofuran-5-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase ID: 530938
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)Nc1cc2cc(oc2cc1)C
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)Nc1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C20H21N3O2/c1-14-11-16-12-17(7-8-19(16)25-14)22-20(24)23-10-3-2-6-18(23)15-5-4-9-21-13-15/h4-5,7-9,11-13,18H,2-3,6,10H2,1H3,(H,22,24)
• InChIKey: LYVQGSKNWSKQRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-1-benzofuran-5-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-methyl-1-benzofuran-5-yl)-2-(pyridin-3-yl)piperidine-1-carboxamide
• Synonyms: N-(2-methyl-1-benzofuran-5-yl)-2-pyridin-3-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 97.6498 cm^3
• Polarizability: 37.81587 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.10617
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0318263
• LogD (pH = 7.4): 3.0994282
• Log P: 3.1003814

供应商提供(Chembridge)

• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -2.82