5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 825061
• Molecular Formular: C23H31N3O3S
• Molecular Mass: 429.57554
• Monoisotopic Mass: 429.20861287
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(Cc1cscc1)C)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NC(Cc1cscc1)C)C(C)C
• InChI: InChI=1S/C23H31N3O3S/c1-15(2)26-12-19(22(28)24-17(4)11-18-7-10-30-14-18)21(27)20(13-26)23(29)25-8-5-16(3)6-9-25/h7,10,12-17H,5-6,8-9,11H2,1-4H3,(H,24,28)
• InChIKey: RGBZXLCNPDPEPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-isopropyl-5-(4-methylpiperidine-1-carbonyl)-4-oxo-N-[1-(thiophen-3-yl)propan-2-yl]pyridine-3-carboxamide
• Synonyms: 1-isopropyl-5-[(4-methyl-1-piperidinyl)carbonyl]-N-[1-methyl-2-(3-thienyl)ethyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.136119
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0093474
• LogD (pH = 7.4): 3.0093482
• Log P: 3.0093482
• Molar Refractivity: 120.1444 cm^3
• Polarizability: 45.668926 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.62
• LOG S: -6.16
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5