(1r,4r)-4-({5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)cyclohexan-1-ol

• ChemBase ID: 349741
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1c(noc1c1cnc(N[C@@H]2CC[C@H](CC2)O)cc1)c1c(C)cccc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H22N4O2/c1-13-4-2-3-5-17(13)19-23-20(26-24-19)14-6-11-18(21-12-14)22-15-7-9-16(25)10-8-15/h2-6,11-12,15-16,25H,7-10H2,1H3,(H,21,22)/t15-,16-
• InChIKey: ANUYJOCFJLLXBO-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)cyclohexan-1-ol
• IUPAC Traditional name: (1r,4r)-4-({5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)cyclohexan-1-ol
• Synonyms: trans-4-({5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}amino)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256538
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8865106
• LogD (pH = 7.4): 4.000813
• Log P: 4.002495
• Molar Refractivity: 123.2621 cm^3
• Polarizability: 38.940083 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.99
• LOG S: -5.34
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 4