N,N-dimethyl-6-[3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase ID: 783799
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: n1(c(n[nH]c1=O)C1CN(c2ncc(C(=O)N(C)C)cc2)CCC1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc(nc1)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C21H24N6O2/c1-25(2)20(28)15-10-11-18(22-13-15)26-12-6-7-16(14-26)19-23-24-21(29)27(19)17-8-4-3-5-9-17/h3-5,8-11,13,16H,6-7,12,14H2,1-2H3,(H,24,29)
• InChIKey: WYMZDTVNDCPAME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-6-[3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N,N-dimethyl-6-[3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-3-carboxamide
• Synonyms: N,N-dimethyl-6-[3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)-1-piperidinyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.629829
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4434676
• LogD (pH = 7.4): 2.5266232
• Log P: 2.5302072
• Molar Refractivity: 110.9391 cm^3
• Polarizability: 41.185917 Å^3
• Polar Surface Area: 81.14 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: -0.03
• LOG S: -3.35
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 4