N-cyclopentyl-N-[(2-methylphenyl)methyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 434574
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)C2CCCC2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C(C)C)N(C1CCCC1)Cc1ccccc1C
• InChI: InChI=1S/C22H28N2O2/c1-15(2)20-13-12-19(21(25)23-20)22(26)24(18-10-6-7-11-18)14-17-9-5-4-8-16(17)3/h4-5,8-9,12-13,15,18H,6-7,10-11,14H2,1-3H3,(H,23,25)
• InChIKey: KBIDDZBJZZSHQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N-[(2-methylphenyl)methyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopentyl-6-isopropyl-N-[(2-methylphenyl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-cyclopentyl-6-isopropyl-N-(2-methylbenzyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.69354
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9266758
• LogD (pH = 7.4): 3.9264832
• Log P: 3.926679
• Molar Refractivity: 106.6169 cm^3
• Polarizability: 40.194458 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.53
• LOG S: -4.79
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 5