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

• ChemBase ID: 501775
• Molecular Formular: C19H31N5O3
• Molecular Mass: 377.48114
• Monoisotopic Mass: 377.24268988
• SMILES: c1(nnn(c1)C1CN(C(=O)CC2CCCCC2)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)CC1CCCCC1
• InChI: InChI=1S/C19H31N5O3/c1-27-11-9-20-19(26)17-14-24(22-21-17)16-8-5-10-23(13-16)18(25)12-15-6-3-2-4-7-15/h14-16H,2-13H2,1H3,(H,20,26)
• InChIKey: HTIRTJRAILNQIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-cyclohexylacetyl)piperidin-3-yl]-N-(2-methoxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(2-cyclohexylacetyl)piperidin-3-yl]-N-(2-methoxyethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(cyclohexylacetyl)-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): 1.4466273
• LogD (pH = 7.4): 1.4466087
• Log P: 1.4466283
• Molar Refractivity: 113.2438 cm^3
• Polarizability: 39.06831 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: 1.82
• LOG S: -4.52
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6