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

• ChemBase ID: 627952
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(C(=O)N2CCC(c3nnc[nH]3)CC2)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C19H21N5O/c1-12-3-4-17-15(9-12)16(10-13(2)22-17)19(25)24-7-5-14(6-8-24)18-20-11-21-23-18/h3-4,9-11,14H,5-8H2,1-2H3,(H,20,21,23)
• InChIKey: WVLMCGABRZIZHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline
• IUPAC Traditional name: 2,6-dimethyl-4-[4-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline
• Synonyms: 2,6-dimethyl-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): 1.3821287
• LogD (pH = 7.4): 1.386178
• Log P: 1.3875297
• Molar Refractivity: 97.8917 cm^3
• Polarizability: 37.312275 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -2.49
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 2