1-[(6-methylquinolin-5-yl)methyl]piperidine-3-carbonitrile

• ChemBase ID: 732574
• Molecular Formular: C17H19N3
• Molecular Mass: 265.35286
• Monoisotopic Mass: 265.15789762
• SMILES: c1(c2c(nccc2)ccc1C)CN1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C17H19N3/c1-13-6-7-17-15(5-2-8-19-17)16(13)12-20-9-3-4-14(10-18)11-20/h2,5-8,14H,3-4,9,11-12H2,1H3
• InChIKey: LZYNOVNQWPNZPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-methylquinolin-5-yl)methyl]piperidine-3-carbonitrile
• IUPAC Traditional name: 1-[(6-methylquinolin-5-yl)methyl]piperidine-3-carbonitrile
• Synonyms: 1-[(6-methylquinolin-5-yl)methyl]piperidine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0307336
• LogD (pH = 7.4): 2.5988345
• Log P: 2.8726857
• Molar Refractivity: 80.7704 cm^3
• Polarizability: 32.299828 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.0
• LOG S: -2.1
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 2