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

• ChemBase ID: 862438
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(Cc2c3c(non3)ccc2)CC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCN(CC1)Cc1cccc2c1non2
• InChI: InChI=1S/C20H21N5O/c1-13-4-2-6-16-18(13)22-20(21-16)14-8-10-25(11-9-14)12-15-5-3-7-17-19(15)24-26-23-17/h2-7,14H,8-12H2,1H3,(H,21,22)
• InChIKey: INROGIBEVIYWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.866634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32196787
• LogD (pH = 7.4): 1.8473815
• Log P: 3.4571118
• Molar Refractivity: 100.8661 cm^3
• Polarizability: 40.443806 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.48
• LOG S: -4.81
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 3