3-(1H-1,3-benzodiazol-1-yl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 361388
• Molecular Formular: C25H31N5O
• Molecular Mass: 417.54654
• Monoisotopic Mass: 417.25286064
• SMILES: n1cn(c2c1cccc2)CCC(=O)N1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C25H31N5O/c31-25(12-14-30-20-26-23-10-4-5-11-24(23)30)29-13-6-9-22(19-29)28-17-15-27(16-18-28)21-7-2-1-3-8-21/h1-5,7-8,10-11,20,22H,6,9,12-19H2
• InChIKey: YCRSLXGFIZJQTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one
• Synonyms: 1-{3-oxo-3-[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]propyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.51774025
• LogD (pH = 7.4): 2.5369804
• Log P: 3.0610344
• Molar Refractivity: 124.0437 cm^3
• Polarizability: 48.786144 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -3.97
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 5