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

• ChemBase ID: 419463
• Molecular Formular: C23H28N4O5
• Molecular Mass: 440.49222
• Monoisotopic Mass: 440.20597002
• SMILES: c1(nc(on1)CN1CCC(C(c2ncccc2)O)CC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C23H28N4O5/c1-29-18-8-7-16(21(30-2)22(18)31-3)23-25-19(32-26-23)14-27-12-9-15(10-13-27)20(28)17-6-4-5-11-24-17/h4-8,11,15,20,28H,9-10,12-14H2,1-3H3
• InChIKey: DSJLPKBVXXKUSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-2-yl(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)methanol
• IUPAC Traditional name: pyridin-2-yl(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)methanol
• Synonyms: 2-pyridinyl(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5520525
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.70384
• LogD (pH = 7.4): 2.1057558
• Log P: 2.2546215
• Molar Refractivity: 129.5656 cm^3
• Polarizability: 46.295006 Å^3
• Polar Surface Area: 102.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 0.17
• LOG S: -3.28
• Polar Surface Area: 102.97 Å^2
• Rotatable Bonds: 5