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

• ChemBase ID: 429989
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N[C@@H]2CC[C@H](CC2)O)cc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H22N4O3/c25-16-9-7-15(8-10-16)22-18-11-6-14(12-21-18)20-23-19(24-27-20)13-26-17-4-2-1-3-5-17/h1-6,11-12,15-16,25H,7-10,13H2,(H,21,22)/t15-,16-
• InChIKey: MBIBGKKICFYRPB-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256538
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.0313656
• LogD (pH = 7.4): 3.145804
• Log P: 3.1474879
• Molar Refractivity: 113.3963 cm^3
• Polarizability: 39.01487 Å^3
• Polar Surface Area: 93.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.38
• LOG S: -5.02
• Polar Surface Area: 93.3 Å^2
• Rotatable Bonds: 6