3-methyl-1-[3-(pyridin-3-yl)propanoyl]piperidine-3-carbonitrile

• ChemBase ID: 560935
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: N1(C(=O)CCc2cnccc2)CC(C#N)(CCC1)C
• Canonical SMILES: N#CC1(C)CCCN(C1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C15H19N3O/c1-15(11-16)7-3-9-18(12-15)14(19)6-5-13-4-2-8-17-10-13/h2,4,8,10H,3,5-7,9,12H2,1H3
• InChIKey: SNOALDZNYZQVRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[3-(pyridin-3-yl)propanoyl]piperidine-3-carbonitrile
• IUPAC Traditional name: 3-methyl-1-[3-(pyridin-3-yl)propanoyl]piperidine-3-carbonitrile
• Synonyms: 3-methyl-1-(3-pyridin-3-ylpropanoyl)piperidine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2293693
• LogD (pH = 7.4): 1.3199589
• Log P: 1.3212811
• Molar Refractivity: 73.1335 cm^3
• Polarizability: 28.164536 Å^3
• Polar Surface Area: 56.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.87
• LOG S: -0.78
• Polar Surface Area: 56.99 Å^2
• Rotatable Bonds: 3