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

• ChemBase ID: 427035
• Molecular Formular: C29H36N4O4S
• Molecular Mass: 536.68554
• Monoisotopic Mass: 536.24572665
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C29H36N4O4S/c1-36-26-7-9-29(10-8-26)38(34,35)33-14-11-27(12-15-33)37-28-6-2-4-24(20-28)22-31-16-18-32(19-17-31)23-25-5-3-13-30-21-25/h2-10,13,20-21,27H,11-12,14-19,22-23H2,1H3
• InChIKey: YWAVWYIEVIVIFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.52250105
• LogD (pH = 7.4): 2.2593536
• Log P: 2.8164856
• Molar Refractivity: 149.5052 cm^3
• Polarizability: 58.92855 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 3.97
• LOG S: -2.49
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 7