2-methyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1-benzofuran-5-carboxamide

• ChemBase ID: 760235
• Molecular Formular: C20H20N2O3S
• Molecular Mass: 368.4494
• Monoisotopic Mass: 368.11946351
• SMILES: N1(C(=O)c2sccc2)CC(NC(=O)c2cc3cc(oc3cc2)C)CCC1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C20H20N2O3S/c1-13-10-15-11-14(6-7-17(15)25-13)19(23)21-16-4-2-8-22(12-16)20(24)18-5-3-9-26-18/h3,5-7,9-11,16H,2,4,8,12H2,1H3,(H,21,23)
• InChIKey: MWFQUXRVTGGYDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1-benzofuran-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1-benzofuran-5-carboxamide
• Synonyms: 2-methyl-N-[1-(2-thienylcarbonyl)-3-piperidinyl]-1-benzofuran-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.904719
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8844059
• LogD (pH = 7.4): 2.884406
• Log P: 2.884406
• Molar Refractivity: 101.0858 cm^3
• Polarizability: 38.88087 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -4.32
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 3