(3R,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase ID: 426228
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c12c(CN3C[C@H]([C@@H](CC3)N(CCc3ncccc3)C)O)cccc1non2
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1cccc2c1non2)CCc1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-24(11-8-16-6-2-3-10-21-16)18-9-12-25(14-19(18)26)13-15-5-4-7-17-20(15)23-27-22-17/h2-7,10,18-19,26H,8-9,11-14H2,1H3/t18-,19-/m1/s1
• InChIKey: FYCPMDDDAHUPFZ-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• Synonyms: (3R*,4R*)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224008
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8726978
• LogD (pH = 7.4): -0.47361183
• Log P: 1.426462
• Molar Refractivity: 103.8586 cm^3
• Polarizability: 41.1061 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.87
• LOG S: -1.29
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 6