4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-amine

• ChemBase ID: 239598
• Molecular Formular: C17H20N2OS
• Molecular Mass: 300.4185
• Monoisotopic Mass: 300.12963427
• SMILES: c1(c(sc(c1C)c1ccccc1)N)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1c(N)sc(c1C)c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C17H20N2OS/c1-12-14(17(20)19-10-6-3-7-11-19)16(18)21-15(12)13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-11,18H2,1H3
• InChIKey: NERRUASWXPQBFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-amine
• IUPAC Traditional name: 4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-amine
• Synonyms: 4-methyl-5-phenyl-3-(piperidin-1-ylcarbonyl)thien-2-ylamine

Database IDs

• MDL Number: MFCD06347513
• PubChem SID: 164295508
• PubChem CID: 2090156

CALCULATED PROPERTIES

• Acid pKa: 19.21745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0464687
• LogD (pH = 7.4): 4.046469
• Log P: 4.046469
• Molar Refractivity: 87.9994 cm^3
• Polarizability: 34.144726 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.173

Product Information

• Purity: 95%