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

• ChemBase ID: 463027
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n1c(onc1C)c1cnc(N2C[C@H]([C@H](N3CCN(CC3)C)CC2)O)cc1
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C18H26N6O2/c1-13-20-18(26-21-13)14-3-4-17(19-11-14)24-6-5-15(16(25)12-24)23-9-7-22(2)8-10-23/h3-4,11,15-16,25H,5-10,12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: XTMUZMNHKACKFK-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.207208
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.7085559
• LogD (pH = 7.4): 0.13925041
• Log P: 1.1092063
• Molar Refractivity: 111.5836 cm^3
• Polarizability: 38.360638 Å^3
• Polar Surface Area: 81.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.17
• LOG S: -0.66
• Polar Surface Area: 81.76 Å^2
• Rotatable Bonds: 3