1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-3-ol

• ChemBase ID: 680445
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(N2CC(O)CCC2)cc1
• Canonical SMILES: COc1c(OC)cccc1c1noc(n1)c1ccc(nc1)N1CCCC(C1)O
• InChI: InChI=1S/C20H22N4O4/c1-26-16-7-3-6-15(18(16)27-2)19-22-20(28-23-19)13-8-9-17(21-11-13)24-10-4-5-14(25)12-24/h3,6-9,11,14,25H,4-5,10,12H2,1-2H3
• InChIKey: PZYMTBHUUNYAOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-3-ol
• Synonyms: 1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869829
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.067352
• LogD (pH = 7.4): 3.1458976
• Log P: 3.1470015
• Molar Refractivity: 126.2019 cm^3
• Polarizability: 40.387142 Å^3
• Polar Surface Area: 93.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.98
• LOG S: -4.87
• Polar Surface Area: 93.74 Å^2
• Rotatable Bonds: 3