N3-cyclooctyl-N5-(cyclopropylmethyl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 833802
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCC1CC1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCC1CC1)NC1CCCCCCC1
• InChI: InChI=1S/C26H34N4O3/c31-24-22(25(32)28-16-19-11-12-19)17-30(15-13-20-8-6-7-14-27-20)18-23(24)26(33)29-21-9-4-2-1-3-5-10-21/h6-8,14,17-19,21H,1-5,9-13,15-16H2,(H,28,32)(H,29,33)
• InChIKey: CWQOTIITYIVTJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclooctyl-N5-(cyclopropylmethyl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclooctyl-N5-(cyclopropylmethyl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• Synonyms: N-cyclooctyl-N'-(cyclopropylmethyl)-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.801304
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.926592
• LogD (pH = 7.4): 2.9585981
• Log P: 2.9590232
• Molar Refractivity: 127.2886 cm^3
• Polarizability: 48.987476 Å^3
• Polar Surface Area: 91.4 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: 2.05
• LOG S: -7.25
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 8