1-[(5-acetylthiophen-3-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase ID: 428334
• Molecular Formular: C24H25N3O3S
• Molecular Mass: 435.5386
• Monoisotopic Mass: 435.16166268
• SMILES: N1(C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(C1CCCCN1Cc1csc(c1)C(=O)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C24H25N3O3S/c1-17(28)22-13-18(16-31-22)15-27-12-6-5-9-21(27)24(29)26-19-10-11-23(25-14-19)30-20-7-3-2-4-8-20/h2-4,7-8,10-11,13-14,16,21H,5-6,9,12,15H2,1H3,(H,26,29)
• InChIKey: COADXGQLFKWAEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-acetylthiophen-3-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC Traditional name: 1-[(5-acetylthiophen-3-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• Synonyms: 1-[(5-acetyl-3-thienyl)methyl]-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.360294
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8241916
• LogD (pH = 7.4): 4.2282543
• Log P: 4.236851
• Molar Refractivity: 122.54 cm^3
• Polarizability: 46.643105 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.77
• LOG S: -4.71
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7