N-[(3-methylthiophen-2-yl)methyl]-4-(1,2,3,6-tetrahydropyridine-1-carbonyl)aniline

• ChemBase ID: 762884
• Molecular Formular: C18H20N2OS
• Molecular Mass: 312.4292
• Monoisotopic Mass: 312.12963427
• SMILES: C(=O)(N1CC=CCC1)c1ccc(NCc2c(ccs2)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)NCc1sccc1C)N1CCC=CC1
• InChI: InChI=1S/C18H20N2OS/c1-14-9-12-22-17(14)13-19-16-7-5-15(6-8-16)18(21)20-10-3-2-4-11-20/h2-3,5-9,12,19H,4,10-11,13H2,1H3
• InChIKey: DWCOZTCVSPQUNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methylthiophen-2-yl)methyl]-4-(1,2,3,6-tetrahydropyridine-1-carbonyl)aniline
• IUPAC Traditional name: 4-(3,6-dihydro-2H-pyridine-1-carbonyl)-N-[(3-methylthiophen-2-yl)methyl]aniline
• Synonyms: 4-(3,6-dihydropyridin-1(2H)-ylcarbonyl)-N-[(3-methyl-2-thienyl)methyl]aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.822628
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5387168
• LogD (pH = 7.4): 3.5391388
• Log P: 3.5391443
• Molar Refractivity: 94.7719 cm^3
• Polarizability: 34.376457 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.11
• LOG S: -4.13
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4