N-(2-methylpropyl)-1-[1-(quinolin-4-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 522513
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(nnn(c1)C1CCN(c2c3c(ncc2)cccc3)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)c1ccnc2c1cccc2)C
• InChI: InChI=1S/C21H26N6O/c1-15(2)13-23-21(28)19-14-27(25-24-19)16-8-11-26(12-9-16)20-7-10-22-18-6-4-3-5-17(18)20/h3-7,10,14-16H,8-9,11-13H2,1-2H3,(H,23,28)
• InChIKey: KDUXPUNTUMLIMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-1-[1-(quinolin-4-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)-1-[1-(quinolin-4-yl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-isobutyl-1-(1-quinolin-4-ylpiperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.722086
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4836242
• LogD (pH = 7.4): 2.1456182
• Log P: 2.8002808
• Molar Refractivity: 120.5366 cm^3
• Polarizability: 42.20669 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -3.73
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5