3-[({[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}amino)methyl]piperidin-3-ol

• ChemBase ID: 503287
• Molecular Formular: C13H19F3N2O2
• Molecular Mass: 292.2973696
• Monoisotopic Mass: 292.13986252
• SMILES: c1(c(cc(o1)C)CNCC1(O)CNCCC1)C(F)(F)F
• Canonical SMILES: Cc1oc(c(c1)CNCC1(O)CCCNC1)C(F)(F)F
• InChI: InChI=1S/C13H19F3N2O2/c1-9-5-10(11(20-9)13(14,15)16)6-18-8-12(19)3-2-4-17-7-12/h5,17-19H,2-4,6-8H2,1H3
• InChIKey: QJJWFJCMAXOYTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}amino)methyl]piperidin-3-ol
• IUPAC Traditional name: 3-[({[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}amino)methyl]piperidin-3-ol
• Synonyms: 3-[({[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}amino)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.058875
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.7935832
• LogD (pH = 7.4): -1.5575414
• Log P: 1.0040789
• Molar Refractivity: 68.9378 cm^3
• Polarizability: 25.970589 Å^3
• Polar Surface Area: 57.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.55
• LOG S: -1.65
• Polar Surface Area: 57.43 Å^2
• Rotatable Bonds: 5