methyl(pyrimidin-5-ylmethyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine

• ChemBase ID: 733619
• Molecular Formular: C21H27F3N4
• Molecular Mass: 392.4610896
• Monoisotopic Mass: 392.21878154
• SMILES: C(c1cc(CCN2CCC(CN(Cc3cncnc3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CN(Cc1cncnc1)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H27F3N4/c1-27(15-19-12-25-16-26-13-19)14-18-6-9-28(10-7-18)8-5-17-3-2-4-20(11-17)21(22,23)24/h2-4,11-13,16,18H,5-10,14-15H2,1H3
• InChIKey: FOBNQFPHVPHSMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(pyrimidin-5-ylmethyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine
• IUPAC Traditional name: methyl(pyrimidin-5-ylmethyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]amine
• Synonyms: N-methyl-1-pyrimidin-5-yl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.6476867
• LogD (pH = 7.4): 0.5561225
• Log P: 3.3695219
• Molar Refractivity: 106.8754 cm^3
• Polarizability: 39.737354 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.82
• LOG S: -3.46
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 8