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

• ChemBase ID: 322254
• Molecular Formular: C25H33N5O
• Molecular Mass: 419.56242
• Monoisotopic Mass: 419.2685107
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C25H33N5O/c1-27-22-10-4-3-9-21(22)26-25(27)19-28-13-7-8-20(18-28)29-14-16-30(17-15-29)23-11-5-6-12-24(23)31-2/h3-6,9-12,20H,7-8,13-19H2,1-2H3
• InChIKey: YWCTUMKBHZZPFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.826132
• LogD (pH = 7.4): 2.667311
• Log P: 3.562521
• Molar Refractivity: 125.977 cm^3
• Polarizability: 49.713264 Å^3
• Polar Surface Area: 36.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.23
• LOG S: -3.23
• Polar Surface Area: 36.77 Å^2
• Rotatable Bonds: 4