1-[(4-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(2-fluorophenyl)piperazine

• ChemBase ID: 418049
• Molecular Formular: C30H32FN3O4
• Molecular Mass: 517.5911832
• Monoisotopic Mass: 517.23768474
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(CN2CCN(c3c(F)cccc3)CC2)cc1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCC(CC1)Oc1ccc(cc1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C30H32FN3O4/c31-26-3-1-2-4-27(26)33-17-15-32(16-18-33)20-22-5-8-24(9-6-22)38-25-11-13-34(14-12-25)30(35)23-7-10-28-29(19-23)37-21-36-28/h1-10,19,25H,11-18,20-21H2
• InChIKey: XPCDBGPWUWWCDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(2-fluorophenyl)piperazine
• IUPAC Traditional name: 1-[(4-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]-4-(2-fluorophenyl)piperazine
• Synonyms: 1-(4-{[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]oxy}benzyl)-4-(2-fluorophenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6762066
• LogD (pH = 7.4): 4.1602316
• Log P: 4.3690214
• Molar Refractivity: 143.9886 cm^3
• Polarizability: 54.775333 Å^3
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.37
• LOG S: -5.01
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 6