1-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase ID: 519694
• Molecular Formular: C17H22N2OS
• Molecular Mass: 302.43438
• Monoisotopic Mass: 302.14528433
• SMILES: c1(nc(cs1)C)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)c1scc(n1)C)Cc1ccccc1
• InChI: InChI=1S/C17H22N2OS/c1-13-12-21-17(18-13)19-9-7-15(8-10-19)16(20)11-14-5-3-2-4-6-14/h2-6,12,15-16,20H,7-11H2,1H3
• InChIKey: PIYWDNRFHRUWNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC Traditional name: 1-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-2-phenylethanol
• Synonyms: 1-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 87.3399 cm^3
• Polarizability: 33.28674 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.834475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.405839
• LogD (pH = 7.4): 3.4072464
• Log P: 3.4072645

供应商提供(Chembridge)

• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1
• Log P: 2.49
• LOG S: -5.6