2-[2-(piperidin-1-ylmethyl)phenoxy]pyridine-4-carbonitrile

• ChemBase ID: 672875
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: c1(c(Oc2nccc(C#N)c2)cccc1)CN1CCCCC1
• Canonical SMILES: N#Cc1ccnc(c1)Oc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C18H19N3O/c19-13-15-8-9-20-18(12-15)22-17-7-3-2-6-16(17)14-21-10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11,14H2
• InChIKey: UABAIONIIMITLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(piperidin-1-ylmethyl)phenoxy]pyridine-4-carbonitrile
• IUPAC Traditional name: 2-[2-(piperidin-1-ylmethyl)phenoxy]pyridine-4-carbonitrile
• Synonyms: 2-[2-(piperidin-1-ylmethyl)phenoxy]isonicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7804802
• LogD (pH = 7.4): 2.5522406
• Log P: 3.4981773
• Molar Refractivity: 86.8617 cm^3
• Polarizability: 33.444443 Å^3
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.97
• LOG S: -3.13
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 4