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

• ChemBase ID: 675238
• Molecular Formular: C18H27N3O2S
• Molecular Mass: 349.49088
• Monoisotopic Mass: 349.18239812
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C(=O)CC1CCN(CC1)CC)C2
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCc2c(C1)cc(s2)C(=O)NC
• InChI: InChI=1S/C18H27N3O2S/c1-3-20-7-4-13(5-8-20)10-17(22)21-9-6-15-14(12-21)11-16(24-15)18(23)19-2/h11,13H,3-10,12H2,1-2H3,(H,19,23)
• InChIKey: KJMGMIFLKHUCJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.784585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8913096
• LogD (pH = 7.4): -0.32105422
• Log P: 1.3330978
• Molar Refractivity: 97.991 cm^3
• Polarizability: 37.061302 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -3.03
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4