(2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-1,3-thiazol-4-yl)methanol

• ChemBase ID: 399035
• Molecular Formular: C16H20N2OS2
• Molecular Mass: 320.4728
• Monoisotopic Mass: 320.10170527
• SMILES: c1(nc(cs1)CO)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: OCc1csc(n1)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C16H20N2OS2/c1-12-4-2-3-5-15(12)21-14-6-8-18(9-7-14)16-17-13(10-19)11-20-16/h2-5,11,14,19H,6-10H2,1H3
• InChIKey: MRNYAOBIIFFJQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-1,3-thiazol-4-yl)methanol
• IUPAC Traditional name: (2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-1,3-thiazol-4-yl)methanol
• Synonyms: (2-{4-[(2-methylphenyl)thio]-1-piperidinyl}-1,3-thiazol-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990326
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.482207
• LogD (pH = 7.4): 3.4824169
• Log P: 3.4824197
• Molar Refractivity: 90.8815 cm^3
• Polarizability: 34.573868 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.34
• LOG S: -3.54
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4