1-(4-methoxyphenyl)-4-[1-(3-methylbenzenesulfonyl)piperidin-3-yl]piperazine

• ChemBase ID: 389392
• Molecular Formular: C23H31N3O3S
• Molecular Mass: 429.57554
• Monoisotopic Mass: 429.20861287
• SMILES: S(=O)(=O)(N1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)S(=O)(=O)c1cccc(c1)C
• InChI: InChI=1S/C23H31N3O3S/c1-19-5-3-7-23(17-19)30(27,28)26-12-4-6-21(18-26)25-15-13-24(14-16-25)20-8-10-22(29-2)11-9-20/h3,5,7-11,17,21H,4,6,12-16,18H2,1-2H3
• InChIKey: ISQILJPXBFFGQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-4-[1-(3-methylbenzenesulfonyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(4-methoxyphenyl)-4-[1-(3-methylbenzenesulfonyl)piperidin-3-yl]piperazine
• Synonyms: 1-(4-methoxyphenyl)-4-{1-[(3-methylphenyl)sulfonyl]-3-piperidinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1686542
• LogD (pH = 7.4): 3.4797225
• Log P: 3.6048276
• Molar Refractivity: 121.2926 cm^3
• Polarizability: 47.257416 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: 3.67
• LOG S: -3.67
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3