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

• ChemBase ID: 819716
• Molecular Formular: C21H24N4O4
• Molecular Mass: 396.43966
• Monoisotopic Mass: 396.17975527
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(N2C(CO)CCCC2)cc1
• Canonical SMILES: OCC1CCCCN1c1ccc(cn1)c1onc(n1)c1cccc(c1OC)OC
• InChI: InChI=1S/C21H24N4O4/c1-27-17-8-5-7-16(19(17)28-2)20-23-21(29-24-20)14-9-10-18(22-12-14)25-11-4-3-6-15(25)13-26/h5,7-10,12,15,26H,3-4,6,11,13H2,1-2H3
• InChIKey: PVSSZFLGANWDDM-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-2-yl)methanol
• IUPAC Traditional name: (1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-2-yl)methanol
• Synonyms: (1-{5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-2-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.096833
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.492685
• LogD (pH = 7.4): 3.5662138
• Log P: 3.5672407
• Molar Refractivity: 130.8029 cm^3
• Polarizability: 42.225548 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: 2.6
• LOG S: -4.99
• Polar Surface Area: 93.74 Å^2
• Rotatable Bonds: 4