N-methyl-5-[4-(piperidin-1-yl)butanoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase ID: 627875
• Molecular Formular: C18H27N3O2S
• Molecular Mass: 349.49088
• Monoisotopic Mass: 349.18239812
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C2)C(=O)CCCN1CCCCC1
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)CCCN1CCCCC1
• InChI: InChI=1S/C18H27N3O2S/c1-19-18(23)16-12-14-13-21(11-7-15(14)24-16)17(22)6-5-10-20-8-3-2-4-9-20/h12H,2-11,13H2,1H3,(H,19,23)
• InChIKey: BAEHMRKKTJCSPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[4-(piperidin-1-yl)butanoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC Traditional name: N-methyl-5-[4-(piperidin-1-yl)butanoyl]-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• Synonyms: N-methyl-5-[4-(1-piperidinyl)butanoyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.784595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7843475
• LogD (pH = 7.4): -0.41368657
• Log P: 1.5686011
• Molar Refractivity: 97.9664 cm^3
• Polarizability: 37.061302 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.73
• LOG S: -3.23
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5