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

• ChemBase ID: 544012
• Molecular Formular: C16H20N2OS
• Molecular Mass: 288.4078
• Monoisotopic Mass: 288.12963427
• SMILES: c1(nc(cs1)CO)N1CC(c2c(C)cccc2)CCC1
• Canonical SMILES: OCc1csc(n1)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C16H20N2OS/c1-12-5-2-3-7-15(12)13-6-4-8-18(9-13)16-17-14(10-19)11-20-16/h2-3,5,7,11,13,19H,4,6,8-10H2,1H3
• InChIKey: FNRMSYXDQIGQGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6008077
• LogD (pH = 7.4): 3.601016
• Log P: 3.601019
• Molar Refractivity: 83.2118 cm^3
• Polarizability: 31.449488 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.14
• LOG S: -3.13
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3