5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-2,1,3-benzoxadiazole

• ChemBase ID: 324590
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c12c(non1)ccc(c2)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C18H21N5O/c1-14-3-2-6-19-18(14)13-23-9-7-22(8-10-23)12-15-4-5-16-17(11-15)21-24-20-16/h2-6,11H,7-10,12-13H2,1H3
• InChIKey: DNFNALMPCAKGOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)-2,1,3-benzoxadiazole
• Synonyms: 5-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.21217997
• LogD (pH = 7.4): 1.8690393
• Log P: 2.2134788
• Molar Refractivity: 93.7023 cm^3
• Polarizability: 36.80842 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.89
• LOG S: -0.01
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 4