5-[4-(benzyloxy)piperidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase ID: 717949
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: C(=O)(N1CCC(CC1)OCc1ccccc1)c1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C19H19N3O2/c20-12-17-7-6-16(13-21-17)19(23)22-10-8-18(9-11-22)24-14-15-4-2-1-3-5-15/h1-7,13,18H,8-11,14H2
• InChIKey: SZICEENQBFOWKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(benzyloxy)piperidine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[4-(benzyloxy)piperidine-1-carbonyl]pyridine-2-carbonitrile
• Synonyms: 5-{[4-(benzyloxy)-1-piperidinyl]carbonyl}-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.981171
• LogD (pH = 7.4): 1.9811715
• Log P: 1.9811715
• Molar Refractivity: 91.2106 cm^3
• Polarizability: 34.703495 Å^3
• Polar Surface Area: 66.22 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: 1.5
• LOG S: -3.09
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 4