N-(1-benzothiophen-2-ylmethyl)-2-oxo-6-(piperidin-1-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 568339
• Molecular Formular: C21H23N3O2S
• Molecular Mass: 381.49122
• Monoisotopic Mass: 381.15109799
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCCCC1)C(=O)NCc1sc2c(c1)cccc2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCCCC1)NCc1cc2c(s1)cccc2
• InChI: InChI=1S/C21H23N3O2S/c25-20(22-13-17-12-15-6-2-3-7-19(15)27-17)18-9-8-16(23-21(18)26)14-24-10-4-1-5-11-24/h2-3,6-9,12H,1,4-5,10-11,13-14H2,(H,22,25)(H,23,26)
• InChIKey: LOKMVSFOQQBCTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-2-ylmethyl)-2-oxo-6-(piperidin-1-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(1-benzothiophen-2-ylmethyl)-2-oxo-6-(piperidin-1-ylmethyl)-1H-pyridine-3-carboxamide
• Synonyms: N-(1-benzothien-2-ylmethyl)-2-oxo-6-(1-piperidinylmethyl)-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.174147
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.03157085
• LogD (pH = 7.4): 1.7904863
• Log P: 2.4680512
• Molar Refractivity: 109.8069 cm^3
• Polarizability: 42.435326 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.75
• LOG S: -5.04
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5