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

• ChemBase ID: 395399
• Molecular Formular: C18H19FN4
• Molecular Mass: 310.3686632
• Monoisotopic Mass: 310.15937485
• SMILES: c1(c(C#N)cccn1)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: N#Cc1cccnc1NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H19FN4/c19-17-8-2-1-5-15(17)12-23-10-4-7-16(13-23)22-18-14(11-20)6-3-9-21-18/h1-3,5-6,8-9,16H,4,7,10,12-13H2,(H,21,22)
• InChIKey: WHAUZVXXVMMIAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}amino)pyridine-3-carbonitrile
• Synonyms: 2-{[1-(2-fluorobenzyl)-3-piperidinyl]amino}nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.126537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0643916
• LogD (pH = 7.4): 2.6908832
• Log P: 3.0302894
• Molar Refractivity: 90.1893 cm^3
• Polarizability: 33.490845 Å^3
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -3.38
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 4