2-(1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase ID: 353677
• Molecular Formular: C21H20ClN5O
• Molecular Mass: 393.8694
• Monoisotopic Mass: 393.13563797
• SMILES: n1c(noc1CN1CCC(c2nc3c([nH]2)cccc3)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)CN1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H20ClN5O/c22-16-5-3-4-15(12-16)21-25-19(28-26-21)13-27-10-8-14(9-11-27)20-23-17-6-1-2-7-18(17)24-20/h1-7,12,14H,8-11,13H2,(H,23,24)
• InChIKey: FBJYCXNCIVBNCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(1-{[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.385095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0440073
• LogD (pH = 7.4): 4.1266546
• Log P: 4.5640635
• Molar Refractivity: 119.9071 cm^3
• Polarizability: 43.255447 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.94
• LOG S: -5.38
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4