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

• ChemBase ID: 740120
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c12c(CN3C(c4cc(OC)ccc4)CCCC3)cccc1non2
• Canonical SMILES: COc1cccc(c1)C1CCCCN1Cc1cccc2c1non2
• InChI: InChI=1S/C19H21N3O2/c1-23-16-8-4-6-14(12-16)18-10-2-3-11-22(18)13-15-7-5-9-17-19(15)21-24-20-17/h4-9,12,18H,2-3,10-11,13H2,1H3
• InChIKey: LBHSMMVQDAVCNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(3-methoxyphenyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{[2-(3-methoxyphenyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 4-{[2-(3-methoxyphenyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8043675
• LogD (pH = 7.4): 2.5404768
• Log P: 3.7416003
• Molar Refractivity: 93.5655 cm^3
• Polarizability: 36.934868 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.57
• LOG S: -3.6
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 4