1-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)piperidin-4-ol

• ChemBase ID: 329637
• Molecular Formular: C14H21F3N4O
• Molecular Mass: 318.3379496
• Monoisotopic Mass: 318.16674597
• SMILES: C(F)(F)(F)CCc1nc(ncc1)NCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H21F3N4O/c15-14(16,17)5-1-11-2-6-18-13(20-11)19-7-10-21-8-3-12(22)4-9-21/h2,6,12,22H,1,3-5,7-10H2,(H,18,19,20)
• InChIKey: UIGXBRSCNMRNAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)piperidin-4-ol
• IUPAC Traditional name: 1-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)piperidin-4-ol
• Synonyms: 1-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.970241
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3842505
• LogD (pH = 7.4): 0.3698024
• Log P: 1.00464
• Molar Refractivity: 79.2082 cm^3
• Polarizability: 28.767744 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.82
• LOG S: -1.21
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6