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

• ChemBase ID: 771730
• Molecular Formular: C17H21F2N5O4S
• Molecular Mass: 429.4415464
• Monoisotopic Mass: 429.12823162
• SMILES: S(=O)(=O)(N1CC(n2nnc(c2)C(=O)NCCOC)CCC1)c1cc(c(cc1)F)F
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)S(=O)(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H21F2N5O4S/c1-28-8-6-20-17(25)16-11-24(22-21-16)12-3-2-7-23(10-12)29(26,27)13-4-5-14(18)15(19)9-13/h4-5,9,11-12H,2-3,6-8,10H2,1H3,(H,20,25)
• InChIKey: RBBMMFFYKPKUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.693268
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0394931
• LogD (pH = 7.4): 1.0394738
• Log P: 1.0394934
• Molar Refractivity: 111.6493 cm^3
• Polarizability: 38.332752 Å^3
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.94
• LOG S: -4.64
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 5