3-{8-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}-1-ethylpiperidine

• ChemBase ID: 494233
• Molecular Formular: C18H21ClN4
• Molecular Mass: 328.83914
• Monoisotopic Mass: 328.14547437
• SMILES: n12c(nnc1C1CN(CCC1)CC)cc(c1c2cc(cc1)Cl)C
• Canonical SMILES: CCN1CCCC(C1)c1nnc2n1c1cc(Cl)ccc1c(c2)C
• InChI: InChI=1S/C18H21ClN4/c1-3-22-8-4-5-13(11-22)18-21-20-17-9-12(2)15-7-6-14(19)10-16(15)23(17)18/h6-7,9-10,13H,3-5,8,11H2,1-2H3
• InChIKey: RCMNRMPLGWKLLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{8-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}-1-ethylpiperidine
• IUPAC Traditional name: 3-{8-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}-1-ethylpiperidine
• Synonyms: 8-chloro-1-(1-ethyl-3-piperidinyl)-5-methyl[1,2,4]triazolo[4,3-a]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.09721572
• LogD (pH = 7.4): 1.5346608
• Log P: 3.0578477
• Molar Refractivity: 97.0879 cm^3
• Polarizability: 37.148647 Å^3
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.65
• LOG S: -4.82
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 2