2-[4-({[3-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]pyridine-4-carbonitrile

• ChemBase ID: 496593
• Molecular Formular: C19H19F3N4
• Molecular Mass: 360.3761696
• Monoisotopic Mass: 360.15618129
• SMILES: C(c1cc(CNC2CCN(c3nccc(C#N)c3)CC2)ccc1)(F)(F)F
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N4/c20-19(21,22)16-3-1-2-15(10-16)13-25-17-5-8-26(9-6-17)18-11-14(12-23)4-7-24-18/h1-4,7,10-11,17,25H,5-6,8-9,13H2
• InChIKey: VVCKRVWRTINPAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({[3-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]pyridine-4-carbonitrile
• IUPAC Traditional name: 2-[4-({[3-(trifluoromethyl)phenyl]methyl}amino)piperidin-1-yl]pyridine-4-carbonitrile
• Synonyms: 2-(4-{[3-(trifluoromethyl)benzyl]amino}piperidin-1-yl)isonicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3772221
• LogD (pH = 7.4): 1.4158942
• Log P: 3.5602508
• Molar Refractivity: 95.1075 cm^3
• Polarizability: 34.82984 Å^3
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -3.56
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 5