methyl 2-{[4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]sulfonyl}benzoate

• ChemBase ID: 620553
• Molecular Formular: C30H36N4O5S
• Molecular Mass: 564.69564
• Monoisotopic Mass: 564.24064127
• SMILES: S(=O)(=O)(c1c(C(=O)OC)cccc1)N1CCC(Oc2cc(CN3CCN(Cc4cnccc4)CC3)ccc2)CC1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C30H36N4O5S/c1-38-30(35)28-9-2-3-10-29(28)40(36,37)34-14-11-26(12-15-34)39-27-8-4-6-24(20-27)22-32-16-18-33(19-17-32)23-25-7-5-13-31-21-25/h2-10,13,20-21,26H,11-12,14-19,22-23H2,1H3
• InChIKey: RDICLWJVFRJDPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]sulfonyl}benzoate
• IUPAC Traditional name: methyl 2-[4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-ylsulfonyl]benzoate
• Synonyms: methyl 2-{[4-(3-{[4-(3-pyridinylmethyl)-1-piperazinyl]methyl}phenoxy)-1-piperidinyl]sulfonyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.6836493
• LogD (pH = 7.4): 2.420502
• Log P: 2.977634
• Molar Refractivity: 155.0673 cm^3
• Polarizability: 60.839493 Å^3
• Polar Surface Area: 92.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 0
• Log P: 3.77
• LOG S: -3.78
• Polar Surface Area: 92.28 Å^2
• Rotatable Bonds: 8