6-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}pyrimidine-2,4-diamine

• ChemBase ID: 380728
• Molecular Formular: C16H18F3N5O
• Molecular Mass: 353.3422296
• Monoisotopic Mass: 353.14634488
• SMILES: n1c(N2CCC(Oc3cc(C(F)(F)F)ccc3)CC2)cc(nc1N)N
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N5O/c17-16(18,19)10-2-1-3-12(8-10)25-11-4-6-24(7-5-11)14-9-13(20)22-15(21)23-14/h1-3,8-9,11H,4-7H2,(H4,20,21,22,23)
• InChIKey: ILXRWBIKGNQORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}pyrimidine-2,4-diamine
• Synonyms: 6-{4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Polarizability: 31.853338 Å^3
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 17.082273
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4248427
• LogD (pH = 7.4): 2.716558
• Log P: 2.8976882
• Molar Refractivity: 91.0826 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 3.04
• LOG S: -4.37