N-(2,3-dihydro-1H-inden-2-yl)-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 865688
• Molecular Formular: C25H31N3O3
• Molecular Mass: 421.53194
• Monoisotopic Mass: 421.23654187
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC1Cc2c(C1)cccc2)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NC1Cc2c(C1)cccc2)C(C)C
• InChI: InChI=1S/C25H31N3O3/c1-16(2)28-14-21(24(30)26-20-12-18-6-4-5-7-19(18)13-20)23(29)22(15-28)25(31)27-10-8-17(3)9-11-27/h4-7,14-17,20H,8-13H2,1-3H3,(H,26,30)
• InChIKey: LLGBKTFOERVSFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-1-isopropyl-5-(4-methylpiperidine-1-carbonyl)-4-oxopyridine-3-carboxamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-1-isopropyl-5-[(4-methyl-1-piperidinyl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.169012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.911986
• LogD (pH = 7.4): 2.9119868
• Log P: 2.9119868
• Molar Refractivity: 121.5996 cm^3
• Polarizability: 46.27171 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.55
• LOG S: -6.64
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 3