6-(1-benzothiophen-2-yl)-N-[2-(4-hydroxyphenyl)ethyl]-2-(morpholin-4-yl)pyridine-3-carboxamide

• ChemBase ID: 349959
• Molecular Formular: C26H25N3O3S
• Molecular Mass: 459.56
• Monoisotopic Mass: 459.16166268
• SMILES: c1(c(C(=O)NCCc2ccc(cc2)O)ccc(n1)c1sc2c(c1)cccc2)N1CCOCC1
• Canonical SMILES: Oc1ccc(cc1)CCNC(=O)c1ccc(nc1N1CCOCC1)c1cc2c(s1)cccc2
• InChI: InChI=1S/C26H25N3O3S/c30-20-7-5-18(6-8-20)11-12-27-26(31)21-9-10-22(28-25(21)29-13-15-32-16-14-29)24-17-19-3-1-2-4-23(19)33-24/h1-10,17,30H,11-16H2,(H,27,31)
• InChIKey: BHWDOTKICRBDAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-benzothiophen-2-yl)-N-[2-(4-hydroxyphenyl)ethyl]-2-(morpholin-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-(1-benzothiophen-2-yl)-N-[2-(4-hydroxyphenyl)ethyl]-2-(morpholin-4-yl)pyridine-3-carboxamide
• Synonyms: 6-(1-benzothien-2-yl)-N-[2-(4-hydroxyphenyl)ethyl]-2-(4-morpholinyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.504578
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.92581
• LogD (pH = 7.4): 4.925843
• Log P: 4.9292665
• Molar Refractivity: 130.9297 cm^3
• Polarizability: 51.755688 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 5.67
• LOG S: -7.45
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 6