1-{1-[2-(2-chlorophenyl)acetyl]piperidin-3-yl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 454386
• Molecular Formular: C19H24ClN5O3
• Molecular Mass: 405.87856
• Monoisotopic Mass: 405.15676733
• SMILES: c1(nnn(c1)C1CN(C(=O)Cc2c(Cl)cccc2)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C19H24ClN5O3/c1-28-10-8-21-19(27)17-13-25(23-22-17)15-6-4-9-24(12-15)18(26)11-14-5-2-3-7-16(14)20/h2-3,5,7,13,15H,4,6,8-12H2,1H3,(H,21,27)
• InChIKey: XWEAKMSOMCTBMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[2-(2-chlorophenyl)acetyl]piperidin-3-yl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{1-[2-(2-chlorophenyl)acetyl]piperidin-3-yl}-N-(2-methoxyethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{1-[(2-chlorophenyl)acetyl]-3-piperidinyl}-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.693324
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5829087
• LogD (pH = 7.4): 1.5828896
• Log P: 1.5829091
• Molar Refractivity: 116.9932 cm^3
• Polarizability: 40.239887 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.66
• LOG S: -4.54
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6