N-({1-[2-(quinazolin-4-yloxy)acetyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide

• ChemBase ID: 513810
• Molecular Formular: C20H22N4O4S2
• Molecular Mass: 446.54308
• Monoisotopic Mass: 446.1082472
• SMILES: S(=O)(=O)(c1sccc1)NCC1CN(C(=O)COc2c3c(ncn2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNS(=O)(=O)c1cccs1)COc1ncnc2c1cccc2
• InChI: InChI=1S/C20H22N4O4S2/c25-18(13-28-20-16-6-1-2-7-17(16)21-14-22-20)24-9-3-5-15(12-24)11-23-30(26,27)19-8-4-10-29-19/h1-2,4,6-8,10,14-15,23H,3,5,9,11-13H2
• InChIKey: YLQACEAKRCSBGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(quinazolin-4-yloxy)acetyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• IUPAC Traditional name: N-({1-[2-(quinazolin-4-yloxy)acetyl]piperidin-3-yl}methyl)thiophene-2-sulfonamide
• Synonyms: N-({1-[2-(4-quinazolinyloxy)acetyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.798524
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0678635
• LogD (pH = 7.4): 2.0533848
• Log P: 2.0684264
• Molar Refractivity: 112.8379 cm^3
• Polarizability: 45.53249 Å^3
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.26
• LOG S: -4.17
• Polar Surface Area: 101.49 Å^2
• Rotatable Bonds: 6