N-tert-butyl-1-(3-methylbutyl)-4-oxo-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 516110
• Molecular Formular: C26H37N5O3
• Molecular Mass: 467.60368
• Monoisotopic Mass: 467.28964007
• SMILES: c1(c(=O)c(C(=O)NC(C)(C)C)cn(c1)CCC(C)C)C(=O)N1CCN(Cc2ccncc2)CC1
• Canonical SMILES: CC(CCn1cc(C(=O)N2CCN(CC2)Cc2ccncc2)c(=O)c(c1)C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C26H37N5O3/c1-19(2)8-11-30-17-21(24(33)28-26(3,4)5)23(32)22(18-30)25(34)31-14-12-29(13-15-31)16-20-6-9-27-10-7-20/h6-7,9-10,17-19H,8,11-16H2,1-5H3,(H,28,33)
• InChIKey: GXTYFAUMEQQGCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-1-(3-methylbutyl)-4-oxo-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-tert-butyl-1-(3-methylbutyl)-4-oxo-5-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
• Synonyms: N-(tert-butyl)-1-(3-methylbutyl)-4-oxo-5-{[4-(4-pyridinylmethyl)-1-piperazinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -4.38

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.250833
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3953775
• LogD (pH = 7.4): 1.8951247
• Log P: 1.9072268
• Molar Refractivity: 134.1278 cm^3
• Polarizability: 51.313896 Å^3
• Polar Surface Area: 85.85 Å^2