1-methyl-4-({[4-(trifluoromethyl)pyridin-2-yl]amino}methyl)piperidin-4-ol

• ChemBase ID: 683526
• Molecular Formular: C13H18F3N3O
• Molecular Mass: 289.2967296
• Monoisotopic Mass: 289.14019687
• SMILES: C(c1cc(ncc1)NCC1(CCN(CC1)C)O)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)(O)CNc1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H18F3N3O/c1-19-6-3-12(20,4-7-19)9-18-11-8-10(2-5-17-11)13(14,15)16/h2,5,8,20H,3-4,6-7,9H2,1H3,(H,17,18)
• InChIKey: HZYVESBBLJFTER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-({[4-(trifluoromethyl)pyridin-2-yl]amino}methyl)piperidin-4-ol
• IUPAC Traditional name: 1-methyl-4-({[4-(trifluoromethyl)pyridin-2-yl]amino}methyl)piperidin-4-ol
• Synonyms: 1-methyl-4-({[4-(trifluoromethyl)-2-pyridinyl]amino}methyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.322633
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7200184
• LogD (pH = 7.4): -0.389383
• Log P: 0.9611304
• Molar Refractivity: 72.0151 cm^3
• Polarizability: 26.012629 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.51
• LOG S: -1.59
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 3