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

• ChemBase ID: 329656
• Molecular Formular: C21H24N4O4
• Molecular Mass: 396.43966
• Monoisotopic Mass: 396.17975527
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(N2CC(CO)CCC2)cc1
• Canonical SMILES: OCC1CCCN(C1)c1ccc(cn1)c1onc(n1)c1cccc(c1OC)OC
• InChI: InChI=1S/C21H24N4O4/c1-27-17-7-3-6-16(19(17)28-2)20-23-21(29-24-20)15-8-9-18(22-11-15)25-10-4-5-14(12-25)13-26/h3,6-9,11,14,26H,4-5,10,12-13H2,1-2H3
• InChIKey: HQHPWBFRHAZESK-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-yl)methanol
• IUPAC Traditional name: (1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-3-yl)methanol
• Synonyms: (1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-3-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430691
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.1346796
• LogD (pH = 7.4): 3.2169535
• Log P: 3.2181153
• Molar Refractivity: 131.1419 cm^3
• Polarizability: 42.22567 Å^3
• Polar Surface Area: 93.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.97
• LOG S: -5.15
• Polar Surface Area: 93.74 Å^2
• Rotatable Bonds: 4