1-[(3-{[1-(benzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase ID: 738567
• Molecular Formular: C28H34N4O3S
• Molecular Mass: 506.65956
• Monoisotopic Mass: 506.23516197
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C28H34N4O3S/c33-36(34,28-9-2-1-3-10-28)32-14-11-26(12-15-32)35-27-8-4-6-24(20-27)22-30-16-18-31(19-17-30)23-25-7-5-13-29-21-25/h1-10,13,20-21,26H,11-12,14-19,22-23H2
• InChIKey: XJNTZZPWYIVDRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-{[1-(benzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC Traditional name: 1-[(3-{[1-(benzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
• Synonyms: 1-(3-{[1-(phenylsulfonyl)-4-piperidinyl]oxy}benzyl)-4-(3-pyridinylmethyl)piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7
• H Acceptors: 7
• H Donor: 0
• Log P: 3.8
• LOG S: -2.71

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.6801723
• LogD (pH = 7.4): 2.417025
• Log P: 2.9741569
• Molar Refractivity: 143.042 cm^3
• Polarizability: 56.413 Å^3
• Polar Surface Area: 65.98 Å^2