N3-(1-benzylpiperidin-4-yl)-1-(butan-2-yl)-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 536722
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC=C)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCC(n1cc(C(=O)NC2CCN(CC2)Cc2ccccc2)c(=O)c(c1)C(=O)NCC=C)C
• InChI: InChI=1S/C26H34N4O3/c1-4-13-27-25(32)22-17-30(19(3)5-2)18-23(24(22)31)26(33)28-21-11-14-29(15-12-21)16-20-9-7-6-8-10-20/h4,6-10,17-19,21H,1,5,11-16H2,2-3H3,(H,27,32)(H,28,33)
• InChIKey: UJPQKEMLJOTJRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(1-benzylpiperidin-4-yl)-1-(butan-2-yl)-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(1-benzylpiperidin-4-yl)-4-oxo-N5-(prop-2-en-1-yl)-1-(sec-butyl)pyridine-3,5-dicarboxamide
• Synonyms: N-allyl-N'-(1-benzyl-4-piperidinyl)-1-sec-butyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.031746
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.019538416
• LogD (pH = 7.4): 1.7780868
• Log P: 2.443187
• Molar Refractivity: 131.4153 cm^3
• Polarizability: 50.12788 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.31
• LOG S: -5.46
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 8