5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase ID: 635207
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: N1(C(=O)c2cnc(C#N)cc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C18H18N4O2/c19-9-16-6-5-15(11-21-16)18(23)22-8-2-4-17(12-22)24-13-14-3-1-7-20-10-14/h1,3,5-7,10-11,17H,2,4,8,12-13H2
• InChIKey: PZVLOIOIWFILAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridine-2-carbonitrile
• Synonyms: 5-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1607533
• LogD (pH = 7.4): 1.2200767
• Log P: 1.2209021
• Molar Refractivity: 88.8329 cm^3
• Polarizability: 33.815376 Å^3
• Polar Surface Area: 79.11 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: -0.06
• LOG S: -1.77
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 4