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

• ChemBase ID: 758626
• Molecular Formular: C19H25N5O5S2
• Molecular Mass: 467.5623
• Monoisotopic Mass: 467.12971093
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CCC(n2nnc(c2)C(=O)NC2CCCC2)CC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCC(CC1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H25N5O5S2/c1-29-19(26)17-16(8-11-30-17)31(27,28)23-9-6-14(7-10-23)24-12-15(21-22-24)18(25)20-13-4-2-3-5-13/h8,11-14H,2-7,9-10H2,1H3,(H,20,25)
• InChIKey: JEMQXSZMGXQQIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 123.49 Å^2
• Rotatable Bonds: 5
• H Acceptors: 9
• H Donor: 1
• Log P: 1.1
• LOG S: -5.36

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.83616
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.614722
• LogD (pH = 7.4): 1.6147082
• Log P: 1.6147223
• Molar Refractivity: 125.7222 cm^3
• Polarizability: 44.2693 Å^3
• Polar Surface Area: 123.49 Å^2