methyl 3-{[2-(2-{4-[(propan-2-yl)carbamoyl]-1H-1,2,3-triazol-1-yl}ethyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate

• ChemBase ID: 400704
• Molecular Formular: C19H27N5O5S2
• Molecular Mass: 469.57818
• Monoisotopic Mass: 469.14536099
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1C(CCn2nnc(c2)C(=O)NC(C)C)CCCC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C19H27N5O5S2/c1-13(2)20-18(25)15-12-23(22-21-15)10-7-14-6-4-5-9-24(14)31(27,28)16-8-11-30-17(16)19(26)29-3/h8,11-14H,4-7,9-10H2,1-3H3,(H,20,25)
• InChIKey: IHOPXEASBRZQOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[2-(2-{4-[(propan-2-yl)carbamoyl]-1H-1,2,3-triazol-1-yl}ethyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(2-{2-[4-(isopropylcarbamoyl)-1,2,3-triazol-1-yl]ethyl}piperidin-1-ylsulfonyl)thiophene-2-carboxylate
• Synonyms: methyl 3-{[2-(2-{4-[(isopropylamino)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)-1-piperidinyl]sulfonyl}-2-thiophenecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.850225
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9953345
• LogD (pH = 7.4): 1.9953212
• Log P: 1.9953347
• Molar Refractivity: 127.722 cm^3
• Polarizability: 44.975834 Å^3
• Polar Surface Area: 123.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 2.04
• LOG S: -3.72
• Polar Surface Area: 123.49 Å^2
• Rotatable Bonds: 6