N-(adamantan-1-yl)-2-oxo-6-[(4-propylpiperazin-1-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 600226
• Molecular Formular: C24H36N4O2
• Molecular Mass: 412.56824
• Monoisotopic Mass: 412.28382641
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCN(CC1)CCC)C(=O)NC12CC3CC(C2)CC(C1)C3
• Canonical SMILES: CCCN1CCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C24H36N4O2/c1-2-5-27-6-8-28(9-7-27)16-20-3-4-21(22(29)25-20)23(30)26-24-13-17-10-18(14-24)12-19(11-17)15-24/h3-4,17-19H,2,5-16H2,1H3,(H,25,29)(H,26,30)
• InChIKey: VPMXTSKUJOOJOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-2-oxo-6-[(4-propylpiperazin-1-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(adamantan-1-yl)-2-oxo-6-[(4-propylpiperazin-1-yl)methyl]-1H-pyridine-3-carboxamide
• Synonyms: N-1-adamantyl-2-oxo-6-[(4-propyl-1-piperazinyl)methyl]-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.181038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3059723
• LogD (pH = 7.4): 0.4056897
• Log P: 1.5089014
• Molar Refractivity: 120.8676 cm^3
• Polarizability: 46.27537 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.77
• LOG S: -3.19
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 4