5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(piperidin-4-yl)pyridin-2-amine

• ChemBase ID: 757530
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(NC2CCNCC2)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)NC1CCNCC1
• InChI: InChI=1S/C20H23N5O3/c1-26-16-5-3-4-15(18(16)27-2)19-24-20(28-25-19)13-6-7-17(22-12-13)23-14-8-10-21-11-9-14/h3-7,12,14,21H,8-11H2,1-2H3,(H,22,23)
• InChIKey: WCSZVPWMNJASJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(piperidin-4-yl)pyridin-2-amine
• IUPAC Traditional name: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(piperidin-4-yl)pyridin-2-amine
• Synonyms: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-piperidin-4-ylpyridin-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 94.33 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 2
• Log P: 3.64
• LOG S: -4.08

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 19.235558
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.0688028
• LogD (pH = 7.4): -0.13369657
• Log P: 2.3835785
• Molar Refractivity: 128.62 cm^3
• Polarizability: 41.285053 Å^3
• Polar Surface Area: 94.33 Å^2