methyl 3-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}sulfonyl)thiophene-2-carboxylate

• ChemBase ID: 623926
• Molecular Formular: C21H25NO6S2
• Molecular Mass: 451.5563
• Monoisotopic Mass: 451.11232953
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C21H25NO6S2/c1-14(2)28-17-8-4-6-15(12-17)19(23)16-7-5-10-22(13-16)30(25,26)18-9-11-29-20(18)21(24)27-3/h4,6,8-9,11-12,14,16H,5,7,10,13H2,1-3H3
• InChIKey: BLZUVWVPYJIODP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({3-[3-(propan-2-yloxy)benzoyl]piperidin-1-yl}sulfonyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-[3-(3-isopropoxybenzoyl)piperidin-1-ylsulfonyl]thiophene-2-carboxylate
• Synonyms: methyl 3-{[3-(3-isopropoxybenzoyl)-1-piperidinyl]sulfonyl}-2-thiophenecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.092281
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.541956
• LogD (pH = 7.4): 3.541956
• Log P: 3.541956
• Molar Refractivity: 114.6001 cm^3
• Polarizability: 44.976315 Å^3
• Polar Surface Area: 89.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.29
• LOG S: -4.49
• Polar Surface Area: 89.98 Å^2
• Rotatable Bonds: 5