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

• ChemBase ID: 448411
• Molecular Formular: C21H21N3OS
• Molecular Mass: 363.47594
• Monoisotopic Mass: 363.14053331
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN1CC(C#N)CCC1)c1sccc1
• Canonical SMILES: N#CC1CCCN(C1)Cc1cc2ccc(cc2nc1c1cccs1)OC
• InChI: InChI=1S/C21H21N3OS/c1-25-18-7-6-16-10-17(14-24-8-2-4-15(12-22)13-24)21(23-19(16)11-18)20-5-3-9-26-20/h3,5-7,9-11,15H,2,4,8,13-14H2,1H3
• InChIKey: FAFWNHRPLRKRGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6848683
• LogD (pH = 7.4): 3.9127302
• Log P: 4.0118165
• Molar Refractivity: 103.8465 cm^3
• Polarizability: 42.647728 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: 3.44
• LOG S: -4.04
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 4