1-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidine-3-carbonitrile

• ChemBase ID: 327183
• Molecular Formular: C24H25N3O
• Molecular Mass: 371.4748
• Monoisotopic Mass: 371.19976244
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN1CC(C#N)CCC1)c1cc(ccc1)C
• Canonical SMILES: N#CC1CCCN(C1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)OC
• InChI: InChI=1S/C24H25N3O/c1-17-5-3-7-20(11-17)24-21(16-27-10-4-6-18(14-25)15-27)12-19-8-9-22(28-2)13-23(19)26-24/h3,5,7-9,11-13,18H,4,6,10,15-16H2,1-2H3
• InChIKey: DBJFLZHHLUAUNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidine-3-carbonitrile
• IUPAC Traditional name: 1-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}piperidine-3-carbonitrile
• Synonyms: 1-{[7-methoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}-3-piperidinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0980604
• LogD (pH = 7.4): 4.555811
• Log P: 4.74809
• Molar Refractivity: 111.9978 cm^3
• Polarizability: 45.830563 Å^3
• Polar Surface Area: 49.15 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: 4.07
• LOG S: -4.64
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 4