2-[(2-phenylethyl)(thiophen-2-ylmethyl)amino]butan-1-ol

• ChemBase ID: 670639
• Molecular Formular: C17H23NOS
• Molecular Mass: 289.43562
• Monoisotopic Mass: 289.15003536
• SMILES: N(Cc1sccc1)(CCc1ccccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1cccs1)CCc1ccccc1)CO
• InChI: InChI=1S/C17H23NOS/c1-2-16(14-19)18(13-17-9-6-12-20-17)11-10-15-7-4-3-5-8-15/h3-9,12,16,19H,2,10-11,13-14H2,1H3
• InChIKey: OVHPHCDHIFHRMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-phenylethyl)(thiophen-2-ylmethyl)amino]butan-1-ol
• IUPAC Traditional name: 2-[(2-phenylethyl)(thiophen-2-ylmethyl)amino]butan-1-ol
• Synonyms: 2-[(2-phenylethyl)(2-thienylmethyl)amino]butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1125555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6660367
• LogD (pH = 7.4): 1.805837
• Log P: 4.0896535
• Molar Refractivity: 86.0933 cm^3
• Polarizability: 33.542007 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.04
• LOG S: -3.75
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 8