1-ethyl-2-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 587726
• Molecular Formular: C25H33N5
• Molecular Mass: 403.56302
• Monoisotopic Mass: 403.27359608
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: CCn1c(CN2CCCC(C2)N2CCN(CC2)c2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C25H33N5/c1-2-30-24-13-7-6-12-23(24)26-25(30)20-27-14-8-11-22(19-27)29-17-15-28(16-18-29)21-9-4-3-5-10-21/h3-7,9-10,12-13,22H,2,8,11,14-20H2,1H3
• InChIKey: QZJCZFHGECHCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-ethyl-2-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}-1,3-benzodiazole
• Synonyms: 1-ethyl-2-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1307849
• LogD (pH = 7.4): 2.9619434
• Log P: 4.077
• Molar Refractivity: 124.2624 cm^3
• Polarizability: 49.075527 Å^3
• Polar Surface Area: 27.54 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: 3.88
• LOG S: -3.81
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 4