methyl 3-benzamido-6-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 359498
• Molecular Formular: C27H26N4O3S
• Molecular Mass: 486.58534
• Monoisotopic Mass: 486.17256171
• SMILES: c1(c(c2c(s1)nc(CN1C(c3cnccc3)CCCC1)cc2)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccccc1)ccc(n2)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C27H26N4O3S/c1-34-27(33)24-23(30-25(32)18-8-3-2-4-9-18)21-13-12-20(29-26(21)35-24)17-31-15-6-5-11-22(31)19-10-7-14-28-16-19/h2-4,7-10,12-14,16,22H,5-6,11,15,17H2,1H3,(H,30,32)
• InChIKey: LTGFTJPLPKTBER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-benzamido-6-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-benzamido-6-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}thieno[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(benzoylamino)-6-{[2-(3-pyridinyl)-1-piperidinyl]methyl}thieno[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.995307
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.030218
• LogD (pH = 7.4): 5.225919
• Log P: 5.3166637
• Molar Refractivity: 136.8251 cm^3
• Polarizability: 52.527702 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.98
• LOG S: -5.36
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6