2-(1H-1,3-benzodiazol-1-yl)-N-(2-{4-[(4-phenylpiperazin-1-yl)methyl]phenoxy}propyl)acetamide

• ChemBase ID: 461585
• Molecular Formular: C29H33N5O2
• Molecular Mass: 483.60462
• Monoisotopic Mass: 483.26342532
• SMILES: n1(cnc2c1cccc2)CC(=O)NCC(Oc1ccc(CN2CCN(CC2)c2ccccc2)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCN(CC1)c1ccccc1)CNC(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C29H33N5O2/c1-23(19-30-29(35)21-34-22-31-27-9-5-6-10-28(27)34)36-26-13-11-24(12-14-26)20-32-15-17-33(18-16-32)25-7-3-2-4-8-25/h2-14,22-23H,15-21H2,1H3,(H,30,35)
• InChIKey: BFEQNIWZDFWXHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-N-(2-{4-[(4-phenylpiperazin-1-yl)methyl]phenoxy}propyl)acetamide
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-N-(2-{4-[(4-phenylpiperazin-1-yl)methyl]phenoxy}propyl)acetamide
• Synonyms: 2-(1H-benzimidazol-1-yl)-N-(2-{4-[(4-phenyl-1-piperazinyl)methyl]phenoxy}propyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11194
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5828784
• LogD (pH = 7.4): 3.5795374
• Log P: 4.118158
• Molar Refractivity: 142.731 cm^3
• Polarizability: 56.10136 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.29
• LOG S: -5.54
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 9