2-(1H-1,3-benzodiazol-1-yl)-1-[3-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 821193
• Molecular Formular: C32H36FN5O2
• Molecular Mass: 541.6589432
• Monoisotopic Mass: 541.28530364
• SMILES: n1(cnc2c1cccc2)CC(=O)N1CC(COc2cc(CN3CCN(c4c(F)cccc4)CC3)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1cccc(c1)CN1CCN(CC1)c1ccccc1F)Cn1cnc2c1cccc2
• InChI: InChI=1S/C32H36FN5O2/c33-28-10-1-3-12-30(28)36-17-15-35(16-18-36)20-25-7-5-9-27(19-25)40-23-26-8-6-14-37(21-26)32(39)22-38-24-34-29-11-2-4-13-31(29)38/h1-5,7,9-13,19,24,26H,6,8,14-18,20-23H2
• InChIKey: JMLRMHSPCRZQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-1-[3-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-1-[3-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]ethanone
• Synonyms: 1-(2-{3-[(3-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}phenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.614493
• LogD (pH = 7.4): 4.365816
• Log P: 4.57828
• Molar Refractivity: 155.5765 cm^3
• Polarizability: 60.51722 Å^3
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.37
• LOG S: -6.09
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 8