N-methyl-1-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 709939
• Molecular Formular: C22H25N3OS
• Molecular Mass: 379.5184
• Monoisotopic Mass: 379.17183344
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CC(C(=O)NC)CCC1)c1sccc1
• Canonical SMILES: CNC(=O)C1CCCN(C1)Cc1cc2cccc(c2nc1c1cccs1)C
• InChI: InChI=1S/C22H25N3OS/c1-15-6-3-7-16-12-18(21(24-20(15)16)19-9-5-11-27-19)14-25-10-4-8-17(13-25)22(26)23-2/h3,5-7,9,11-12,17H,4,8,10,13-14H2,1-2H3,(H,23,26)
• InChIKey: ZSISHBJSHVQLAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: N-methyl-1-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperidine-3-carboxamide
• Synonyms: N-methyl-1-{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.8218775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.71478426
• LogD (pH = 7.4): 2.140236
• Log P: 4.0416937
• Molar Refractivity: 110.1641 cm^3
• Polarizability: 45.11554 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -4.57
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4