1-(2-methoxyphenyl)-4-[1-(thiophene-3-sulfonyl)piperidin-3-yl]piperazine

• ChemBase ID: 562262
• Molecular Formular: C20H27N3O3S2
• Molecular Mass: 421.57668
• Monoisotopic Mass: 421.14938374
• SMILES: S(=O)(=O)(N1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1)c1ccsc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)S(=O)(=O)c1ccsc1
• InChI: InChI=1S/C20H27N3O3S2/c1-26-20-7-3-2-6-19(20)22-12-10-21(11-13-22)17-5-4-9-23(15-17)28(24,25)18-8-14-27-16-18/h2-3,6-8,14,16-17H,4-5,9-13,15H2,1H3
• InChIKey: UYRLLCHXQKUJMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-[1-(thiophene-3-sulfonyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(2-methoxyphenyl)-4-[1-(thiophene-3-sulfonyl)piperidin-3-yl]piperazine
• Synonyms: 1-(2-methoxyphenyl)-4-[1-(3-thienylsulfonyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7274415
• LogD (pH = 7.4): 2.806036
• Log P: 2.8718483
• Molar Refractivity: 113.3572 cm^3
• Polarizability: 44.19214 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.89
• LOG S: -3.03
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3