N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 751028
• Molecular Formular: C20H22N2O3S
• Molecular Mass: 370.46528
• Monoisotopic Mass: 370.13511357
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)Nc1cc2c(C(=O)OC2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)Nc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C20H22N2O3S/c23-19-18-9-6-15(12-14(18)13-25-19)21-20(24)22-10-2-1-4-16(22)7-8-17-5-3-11-26-17/h3,5-6,9,11-12,16H,1-2,4,7-8,10,13H2,(H,21,24)
• InChIKey: FTLQXUOVUWEHBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(1-oxo-3H-2-benzofuran-5-yl)-2-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-[2-(2-thienyl)ethyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.562932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1601844
• LogD (pH = 7.4): 4.160182
• Log P: 4.1601844
• Molar Refractivity: 102.7957 cm^3
• Polarizability: 38.61183 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -4.16
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4