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

• ChemBase ID: 345291
• Molecular Formular: C18H25N5O5S
• Molecular Mass: 423.4866
• Monoisotopic Mass: 423.15763993
• SMILES: S(=O)(=O)(N1CC(n2nnc(c2)C(=O)NCCOC)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)S(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C18H25N5O5S/c1-27-11-9-19-18(24)17-13-23(21-20-17)14-4-3-10-22(12-14)29(25,26)16-7-5-15(28-2)6-8-16/h5-8,13-14H,3-4,9-12H2,1-2H3,(H,19,24)
• InChIKey: HCJMGRHSOSJWOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.693268
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.5964179
• LogD (pH = 7.4): 0.59639865
• Log P: 0.59641826
• Molar Refractivity: 117.6797 cm^3
• Polarizability: 41.320473 Å^3
• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 1.89
• LOG S: -3.81
• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 5