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

• ChemBase ID: 844865
• Molecular Formular: C19H27N5O5S
• Molecular Mass: 437.51318
• Monoisotopic Mass: 437.17328999
• SMILES: S(=O)(=O)(N1CC(n2nnc(c2)C(=O)NC(C)C)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N1CCCC(C1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C19H27N5O5S/c1-13(2)20-19(25)16-12-24(22-21-16)14-6-5-9-23(11-14)30(26,27)15-7-8-17(28-3)18(10-15)29-4/h7-8,10,12-14H,5-6,9,11H2,1-4H3,(H,20,25)
• InChIKey: IQUQPCSIEOJZFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3,4-dimethoxybenzenesulfonyl)piperidin-3-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[1-(3,4-dimethoxybenzenesulfonyl)piperidin-3-yl]-N-isopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{1-[(3,4-dimethoxyphenyl)sulfonyl]-3-piperidinyl}-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.84098
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2591052
• LogD (pH = 7.4): 1.2590915
• Log P: 1.2591054
• Molar Refractivity: 122.2668 cm^3
• Polarizability: 43.133698 Å^3
• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 1.25
• LOG S: -4.29
• Polar Surface Area: 115.65 Å^2
• Rotatable Bonds: 3