5-[4-(piperidin-3-ylmethyl)benzoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase ID: 704108
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: c12c(sc(c1)C(=O)N)CCN(C(=O)c1ccc(CC3CNCCC3)cc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(s2)C(=O)N)c1ccc(cc1)CC1CCCNC1
• InChI: InChI=1S/C21H25N3O2S/c22-20(25)19-11-17-13-24(9-7-18(17)27-19)21(26)16-5-3-14(4-6-16)10-15-2-1-8-23-12-15/h3-6,11,15,23H,1-2,7-10,12-13H2,(H2,22,25)
• InChIKey: WWERFYMZSCHMJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(piperidin-3-ylmethyl)benzoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC Traditional name: 5-[4-(piperidin-3-ylmethyl)benzoyl]-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• Synonyms: 5-[4-(3-piperidinylmethyl)benzoyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.432553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.66775
• LogD (pH = 7.4): -0.10191067
• Log P: 2.5591483
• Molar Refractivity: 108.6598 cm^3
• Polarizability: 40.824036 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.32
• LOG S: -3.12
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4