5-acetyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiophene-3-carboxamide

• ChemBase ID: 605048
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H21N3O2S/c1-13(22)17-10-14(12-24-17)18(23)20-15-5-8-21(9-6-15)11-16-4-2-3-7-19-16/h2-4,7,10,12,15H,5-6,8-9,11H2,1H3,(H,20,23)
• InChIKey: CEIOLXLZCBHFDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiophene-3-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiophene-3-carboxamide
• Synonyms: 5-acetyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.235611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15569119
• LogD (pH = 7.4): 1.0888795
• Log P: 1.1331698
• Molar Refractivity: 94.7104 cm^3
• Polarizability: 36.12828 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.32
• LOG S: -1.99
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5