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

• ChemBase ID: 424434
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: c1(nnn(c1)C1CCN(Cc2c3c(ncc2)cccc3)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C21H26N6O2/c1-29-13-10-23-21(28)20-15-27(25-24-20)17-7-11-26(12-8-17)14-16-6-9-22-19-5-3-2-4-18(16)19/h2-6,9,15,17H,7-8,10-14H2,1H3,(H,23,28)
• InChIKey: NQXRRZVMRYTQNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1-[1-(quinolin-4-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-1-[1-(quinolin-4-ylmethyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-methoxyethyl)-1-[1-(4-quinolinylmethyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.696169
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7868932
• LogD (pH = 7.4): -0.13493004
• Log P: 1.3423551
• Molar Refractivity: 121.95 cm^3
• Polarizability: 43.288944 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.1
• LOG S: -3.65
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6