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

• ChemBase ID: 413476
• Molecular Formular: C17H25F3N4O2
• Molecular Mass: 374.4012096
• Monoisotopic Mass: 374.19296072
• SMILES: c1(N2C[C@H]([C@H](N3CCC(CC3)O)CC2)O)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C17H25F3N4O2/c18-17(19,20)6-1-12-2-7-21-16(22-12)24-10-5-14(15(26)11-24)23-8-3-13(25)4-9-23/h2,7,13-15,25-26H,1,3-6,8-11H2/t14-,15-/m1/s1
• InChIKey: FZAGNQIJCCEXJD-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.160843
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9685528
• LogD (pH = 7.4): -0.22179432
• Log P: 0.9577726
• Molar Refractivity: 91.9721 cm^3
• Polarizability: 34.20448 Å^3
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.88
• LOG S: -1.67
• Polar Surface Area: 72.72 Å^2
• Rotatable Bonds: 5