1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidine-3-carbonitrile

• ChemBase ID: 740283
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(ncc(CN2CC(C#N)CCC2)cn1)c1ccc(cc1)OC
• Canonical SMILES: N#CC1CCCN(C1)Cc1cnc(nc1)c1ccc(cc1)OC
• InChI: InChI=1S/C18H20N4O/c1-23-17-6-4-16(5-7-17)18-20-10-15(11-21-18)13-22-8-2-3-14(9-19)12-22/h4-7,10-11,14H,2-3,8,12-13H2,1H3
• InChIKey: WBXSUAMPXUFKFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidine-3-carbonitrile
• IUPAC Traditional name: 1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidine-3-carbonitrile
• Synonyms: 1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6159675
• LogD (pH = 7.4): 2.3003588
• Log P: 2.322151
• Molar Refractivity: 100.3465 cm^3
• Polarizability: 34.86155 Å^3
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.94
• LOG S: -2.36
• Polar Surface Area: 62.04 Å^2
• Rotatable Bonds: 4