1-methanesulfonyl-4-(3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}phenoxy)piperidine

• ChemBase ID: 732382
• Molecular Formular: C20H24N2O4S2
• Molecular Mass: 420.54556
• Monoisotopic Mass: 420.11774926
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N3Cc4c(scc4)CC3)ccc2)CC1)C
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C20H24N2O4S2/c1-28(24,25)22-10-5-17(6-11-22)26-18-4-2-3-15(13-18)20(23)21-9-7-19-16(14-21)8-12-27-19/h2-4,8,12-13,17H,5-7,9-11,14H2,1H3
• InChIKey: AOMAAIZBEAUNKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-4-(3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}phenoxy)piperidine
• IUPAC Traditional name: 1-methanesulfonyl-4-(3-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}phenoxy)piperidine
• Synonyms: 5-(3-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5395492
• LogD (pH = 7.4): 1.5395492
• Log P: 1.5395492
• Molar Refractivity: 109.6388 cm^3
• Polarizability: 42.56183 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.2
• LOG S: -4.14
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3