6-ethyl-2-methyl-4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline

• ChemBase ID: 504643
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(C(=O)N2CCC(c3nnc[nH]3)CC2)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C20H23N5O/c1-3-14-4-5-18-16(11-14)17(10-13(2)23-18)20(26)25-8-6-15(7-9-25)19-21-12-22-24-19/h4-5,10-12,15H,3,6-9H2,1-2H3,(H,21,22,24)
• InChIKey: GPRGEQVHCXHLLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-methyl-4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline
• IUPAC Traditional name: 6-ethyl-2-methyl-4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline
• Synonyms: 6-ethyl-2-methyl-4-{[4-(4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.889392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8268466
• LogD (pH = 7.4): 1.8307492
• Log P: 1.8320984
• Molar Refractivity: 102.4927 cm^3
• Polarizability: 39.154675 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -3.06
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3