(3R,4R)-1-(5-propyl-1,2,4-oxadiazol-3-yl)-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 856551
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: c1(nc(on1)CCC)N1C[C@H]([C@H](N2CCN(c3ncccc3)CC2)CC1)O
• Canonical SMILES: CCCc1onc(n1)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H28N6O2/c1-2-5-18-21-19(22-27-18)25-9-7-15(16(26)14-25)23-10-12-24(13-11-23)17-6-3-4-8-20-17/h3-4,6,8,15-16,26H,2,5,7,9-14H2,1H3/t15-,16-/m1/s1
• InChIKey: MGZDZWKPEMVIJJ-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(5-propyl-1,2,4-oxadiazol-3-yl)-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(5-propyl-1,2,4-oxadiazol-3-yl)-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-(5-propyl-1,2,4-oxadiazol-3-yl)-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.204341
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.08638454
• LogD (pH = 7.4): 1.8471148
• Log P: 2.157807
• Molar Refractivity: 105.9707 cm^3
• Polarizability: 39.14175 Å^3
• Polar Surface Area: 81.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.57
• LOG S: -1.39
• Polar Surface Area: 81.76 Å^2
• Rotatable Bonds: 5