5-[3-(2-ethylpiperidine-1-carbonyl)-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]quinoline

• ChemBase ID: 418328
• Molecular Formular: C24H24N6O
• Molecular Mass: 412.48696
• Monoisotopic Mass: 412.20115942
• SMILES: n1(nnnc1)c1cc(C(=O)N2C(CC)CCCC2)cc(c2c3c(nccc3)ccc2)c1
• Canonical SMILES: CCC1CCCCN1C(=O)c1cc(cc(c1)c1cccc2c1cccn2)n1cnnn1
• InChI: InChI=1S/C24H24N6O/c1-2-19-7-3-4-12-29(19)24(31)18-13-17(14-20(15-18)30-16-26-27-28-30)21-8-5-10-23-22(21)9-6-11-25-23/h5-6,8-11,13-16,19H,2-4,7,12H2,1H3
• InChIKey: LPWHXLLJZMWZFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-ethylpiperidine-1-carbonyl)-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]quinoline
• IUPAC Traditional name: 5-[3-(2-ethylpiperidine-1-carbonyl)-5-(1,2,3,4-tetrazol-1-yl)phenyl]quinoline
• Synonyms: 5-[3-[(2-ethyl-1-piperidinyl)carbonyl]-5-(1H-tetrazol-1-yl)phenyl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.874968
• LogD (pH = 7.4): 3.9026406
• Log P: 3.903006
• Molar Refractivity: 122.007 cm^3
• Polarizability: 48.264153 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.78
• LOG S: -5.23
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 3