1,6-dimethyl-2-oxo-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 450641
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)NC1CN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C18H23N3O2S/c1-13-7-8-16(18(23)20(13)2)17(22)19-14-5-3-9-21(11-14)12-15-6-4-10-24-15/h4,6-8,10,14H,3,5,9,11-12H2,1-2H3,(H,19,22)
• InChIKey: LPCXEMLXFNJWNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl-2-oxo-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1,6-dimethyl-2-oxo-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyridine-3-carboxamide
• Synonyms: 1,6-dimethyl-2-oxo-N-[1-(2-thienylmethyl)piperidin-3-yl]-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.140895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.97522557
• LogD (pH = 7.4): 0.7957958
• Log P: 1.5681508
• Molar Refractivity: 98.2871 cm^3
• Polarizability: 36.771645 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: 0.98
• LOG S: -2.56
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4