N3-benzyl-N5-(1-benzylpiperidin-4-yl)-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 750342
• Molecular Formular: C29H32N4O3
• Molecular Mass: 484.58938
• Monoisotopic Mass: 484.2474409
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C29H32N4O3/c34-27-25(28(35)30-17-21-7-3-1-4-8-21)19-33(24-11-12-24)20-26(27)29(36)31-23-13-15-32(16-14-23)18-22-9-5-2-6-10-22/h1-10,19-20,23-24H,11-18H2,(H,30,35)(H,31,36)
• InChIKey: DOTDHLKPKXREIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-benzyl-N5-(1-benzylpiperidin-4-yl)-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-benzyl-N5-(1-benzylpiperidin-4-yl)-1-cyclopropyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-benzyl-N'-(1-benzyl-4-piperidinyl)-1-cyclopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.847534
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.18242095
• LogD (pH = 7.4): 1.9409692
• Log P: 2.6060696
• Molar Refractivity: 140.385 cm^3
• Polarizability: 53.70872 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -6.5
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 8