1-{3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]pyridin-2-yl}piperidin-3-ol

• ChemBase ID: 662592
• Molecular Formular: C19H22F3N3O
• Molecular Mass: 365.3926896
• Monoisotopic Mass: 365.171497
• SMILES: N1(c2c(CNCc3cc(C(F)(F)F)ccc3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O/c20-19(21,22)16-6-1-4-14(10-16)11-23-12-15-5-2-8-24-18(15)25-9-3-7-17(26)13-25/h1-2,4-6,8,10,17,23,26H,3,7,9,11-13H2
• InChIKey: XUVJHEBLAIQJQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]pyridin-2-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]pyridin-2-yl}piperidin-3-ol
• Synonyms: 1-[3-({[3-(trifluoromethyl)benzyl]amino}methyl)-2-pyridinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7087937
• LogD (pH = 7.4): 2.4684608
• Log P: 3.3942077
• Molar Refractivity: 95.981 cm^3
• Polarizability: 35.46364 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.51
• LOG S: -4.45
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 5