N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-methoxy-N-methyl-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 829869
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H27N3O3/c1-24(22(27)19-12-20(26)21(28-2)13-23-19)17-8-5-9-25(14-17)18-10-15-6-3-4-7-16(15)11-18/h3-4,6-7,12-13,17-18H,5,8-11,14H2,1-2H3,(H,23,26)
• InChIKey: BJCXXIFFKVBNOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-methoxy-N-methyl-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-methoxy-N-methyl-4-oxo-1H-pyridine-2-carboxamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-5-methoxy-N-methyl-4-oxo-1,4-dihydro-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.281945
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.62775755
• LogD (pH = 7.4): 1.140937
• Log P: 1.7598463
• Molar Refractivity: 110.8336 cm^3
• Polarizability: 41.605007 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: -2.69
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4