1-phenyl-4-[1-(thiophene-3-sulfonyl)piperidin-3-yl]piperazine

• ChemBase ID: 449654
• Molecular Formular: C19H25N3O2S2
• Molecular Mass: 391.5507
• Monoisotopic Mass: 391.13881906
• SMILES: S(=O)(=O)(N1CC(N2CCN(CC2)c2ccccc2)CCC1)c1ccsc1
• Canonical SMILES: O=S(=O)(c1cscc1)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C19H25N3O2S2/c23-26(24,19-8-14-25-16-19)22-9-4-7-18(15-22)21-12-10-20(11-13-21)17-5-2-1-3-6-17/h1-3,5-6,8,14,16,18H,4,7,9-13,15H2
• InChIKey: RXJIOIJOLZURBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4-[1-(thiophene-3-sulfonyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-phenyl-4-[1-(thiophene-3-sulfonyl)piperidin-3-yl]piperazine
• Synonyms: 1-phenyl-4-[1-(3-thienylsulfonyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6542029
• LogD (pH = 7.4): 2.9195337
• Log P: 3.0295196
• Molar Refractivity: 106.894 cm^3
• Polarizability: 41.659763 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.01
• LOG S: -3.19
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3