N-tert-butyl-4-oxo-1-(propan-2-yl)-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 492021
• Molecular Formular: C23H32N4O3S
• Molecular Mass: 444.59018
• Monoisotopic Mass: 444.2195119
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C23H32N4O3S/c1-16(2)27-14-18(21(29)24-23(3,4)5)20(28)19(15-27)22(30)26-10-8-25(9-11-26)13-17-7-6-12-31-17/h6-7,12,14-16H,8-11,13H2,1-5H3,(H,24,29)
• InChIKey: SBGOVAGHXBSEJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-4-oxo-1-(propan-2-yl)-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-tert-butyl-1-isopropyl-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
• Synonyms: N-(tert-butyl)-1-isopropyl-4-oxo-5-{[4-(2-thienylmethyl)-1-piperazinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.176722
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3508018
• LogD (pH = 7.4): 2.1682045
• Log P: 2.2002454
• Molar Refractivity: 123.9198 cm^3
• Polarizability: 47.19903 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -4.38
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 5