N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 726648
• Molecular Formular: C24H29N3O5
• Molecular Mass: 439.50416
• Monoisotopic Mass: 439.21072104
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1cc2c(OCO2)cc1)C(=O)N1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C24H29N3O5/c1-16(2)12-26-13-18(22(28)19(14-26)24(30)27-8-4-3-5-9-27)23(29)25-11-17-6-7-20-21(10-17)32-15-31-20/h6-7,10,13-14,16H,3-5,8-9,11-12,15H2,1-2H3,(H,25,29)
• InChIKey: ZAQDLOFAWQHDJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-(2-methylpropyl)-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-1-isobutyl-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.86223
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3308039
• LogD (pH = 7.4): 2.3308046
• Log P: 2.3308046
• Molar Refractivity: 119.6599 cm^3
• Polarizability: 45.814 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -4.76
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5