(3R,4R)-1-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase ID: 856167
• Molecular Formular: C21H35N5O2
• Molecular Mass: 389.5349
• Monoisotopic Mass: 389.27907539
• SMILES: n1c(nc(cc1N1C[C@H]([C@H](N2CCC(CC2)O)CC1)O)CC)N1CCCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCCC1)N1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C21H35N5O2/c1-2-16-14-20(23-21(22-16)25-9-4-3-5-10-25)26-13-8-18(19(28)15-26)24-11-6-17(27)7-12-24/h14,17-19,27-28H,2-13,15H2,1H3/t18-,19-/m1/s1
• InChIKey: IMOSAFWLDHBGDL-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• Synonyms: (3'R*,4'R*)-1'-[6-ethyl-2-(1-piperidinyl)-4-pyrimidinyl]-1,4'-bipiperidine-3',4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.163341
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.726929
• LogD (pH = 7.4): 0.26945883
• Log P: 1.8759099
• Molar Refractivity: 113.4719 cm^3
• Polarizability: 42.62796 Å^3
• Polar Surface Area: 75.96 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: 2.02
• LOG S: -2.76
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 4