8-{3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}quinoline

• ChemBase ID: 786146
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: C(=O)(c1c2ncccc2ccc1)N1CC(Cn2nnc(c2)C(C)(C)C)CCC1
• Canonical SMILES: O=C(c1cccc2c1nccc2)N1CCCC(C1)Cn1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C22H27N5O/c1-22(2,3)19-15-27(25-24-19)14-16-7-6-12-26(13-16)21(28)18-10-4-8-17-9-5-11-23-20(17)18/h4-5,8-11,15-16H,6-7,12-14H2,1-3H3
• InChIKey: GEWMOXGRQMECRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}quinoline
• IUPAC Traditional name: 8-{3-[(4-tert-butyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}quinoline
• Synonyms: 8-({3-[(4-tert-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)quinoline

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7175624
• LogD (pH = 7.4): 3.7188077
• Log P: 3.7188237
• Molar Refractivity: 120.6456 cm^3
• Polarizability: 42.919113 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 0
• Log P: 2.35
• LOG S: -3.96