1-[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 790688
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(nnn(c1)C1CN(C(=O)c2cc(cc(c2)C)C)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C20H27N5O3/c1-14-9-15(2)11-16(10-14)20(27)24-7-4-5-17(12-24)25-13-18(22-23-25)19(26)21-6-8-28-3/h9-11,13,17H,4-8,12H2,1-3H3,(H,21,26)
• InChIKey: CEYQYLPDWWBIBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(3,5-dimethylbenzoyl)piperidin-3-yl]-N-(2-methoxyethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(3,5-dimethylbenzoyl)-3-piperidinyl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.693323
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0255413
• LogD (pH = 7.4): 2.0255222
• Log P: 2.0255418
• Molar Refractivity: 118.2194 cm^3
• Polarizability: 39.798668 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.99
• LOG S: -5.32
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5