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

• ChemBase ID: 398244
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCc2ccccc2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C20H27N5O3/c1-28-14-11-21-20(27)18-15-25(23-22-18)17-9-12-24(13-10-17)19(26)8-7-16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3,(H,21,27)
• InChIKey: MUOMJNRQZIVPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.695523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.96602964
• LogD (pH = 7.4): 0.9660107
• Log P: 0.9660302
• Molar Refractivity: 117.0102 cm^3
• Polarizability: 40.15968 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.12
• LOG S: -4.37
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7