6-(1-benzothiophen-2-yl)-N-benzyl-N-methyl-2-(morpholin-4-yl)pyridine-3-carboxamide

• ChemBase ID: 475084
• Molecular Formular: C26H25N3O2S
• Molecular Mass: 443.5606
• Monoisotopic Mass: 443.16674806
• SMILES: c1(c(C(=O)N(Cc2ccccc2)C)ccc(n1)c1sc2c(c1)cccc2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc(nc1N1CCOCC1)c1cc2c(s1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C26H25N3O2S/c1-28(18-19-7-3-2-4-8-19)26(30)21-11-12-22(27-25(21)29-13-15-31-16-14-29)24-17-20-9-5-6-10-23(20)32-24/h2-12,17H,13-16,18H2,1H3
• InChIKey: ODAUZWCSFIAXOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-benzothiophen-2-yl)-N-benzyl-N-methyl-2-(morpholin-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-(1-benzothiophen-2-yl)-N-benzyl-N-methyl-2-(morpholin-4-yl)pyridine-3-carboxamide
• Synonyms: 6-(1-benzothien-2-yl)-N-benzyl-N-methyl-2-(4-morpholinyl)nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1645083
• LogD (pH = 7.4): 5.1678042
• Log P: 5.167846
• Molar Refractivity: 129.0905 cm^3
• Polarizability: 51.174824 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.82
• LOG S: -6.53
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5