methyl 1-{[3-(furan-2-amido)-2-(methoxycarbonyl)thieno[2,3-b]pyridin-6-yl]methyl}piperidine-2-carboxylate

• ChemBase ID: 326525
• Molecular Formular: C22H23N3O6S
• Molecular Mass: 457.49952
• Monoisotopic Mass: 457.13075647
• SMILES: c1(c(c2c(s1)nc(CN1C(C(=O)OC)CCCC1)cc2)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccco1)ccc(n2)CN1CCCCC1C(=O)OC
• InChI: InChI=1S/C22H23N3O6S/c1-29-21(27)15-6-3-4-10-25(15)12-13-8-9-14-17(24-19(26)16-7-5-11-31-16)18(22(28)30-2)32-20(14)23-13/h5,7-9,11,15H,3-4,6,10,12H2,1-2H3,(H,24,26)
• InChIKey: OTSVFYUYJQSYJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{[3-(furan-2-amido)-2-(methoxycarbonyl)thieno[2,3-b]pyridin-6-yl]methyl}piperidine-2-carboxylate
• IUPAC Traditional name: methyl 1-{[3-(furan-2-amido)-2-(methoxycarbonyl)thieno[2,3-b]pyridin-6-yl]methyl}piperidine-2-carboxylate
• Synonyms: methyl 3-(2-furoylamino)-6-{[2-(methoxycarbonyl)-1-piperidinyl]methyl}thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.452873
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.50272
• LogD (pH = 7.4): 3.6090918
• Log P: 3.6461766
• Molar Refractivity: 117.6891 cm^3
• Polarizability: 45.255104 Å^3
• Polar Surface Area: 110.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.24
• LOG S: -3.77
• Polar Surface Area: 110.97 Å^2
• Rotatable Bonds: 6