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

• ChemBase ID: 630350
• Molecular Formular: C27H32N4O3S
• Molecular Mass: 492.63298
• Monoisotopic Mass: 492.2195119
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1cscc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1cscc1)NC1CCCCCCC1
• InChI: InChI=1S/C27H32N4O3S/c32-25-23(26(33)29-16-20-12-15-35-19-20)17-31(14-11-21-8-6-7-13-28-21)18-24(25)27(34)30-22-9-4-2-1-3-5-10-22/h6-8,12-13,15,17-19,22H,1-5,9-11,14,16H2,(H,29,33)(H,30,34)
• InChIKey: OCEAGIVQVGBCNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.575867
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6509302
• LogD (pH = 7.4): 3.682936
• Log P: 3.6833608
• Molar Refractivity: 137.065 cm^3
• Polarizability: 52.44045 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: 2.69
• LOG S: -7.97
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 8