4-{2-[1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase ID: 480054
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCCC1CCc1ccc(cc1)O)N
• InChI: InChI=1S/C19H25N3O2S/c1-2-16-17(25-19(20)21-16)18(24)22-12-4-3-5-14(22)9-6-13-7-10-15(23)11-8-13/h7-8,10-11,14,23H,2-6,9,12H2,1H3,(H2,20,21)
• InChIKey: ZSOUXDLVSLYYAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC Traditional name: 4-{2-[1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]ethyl}phenol
• Synonyms: 4-(2-{1-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]-2-piperidinyl}ethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505603
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8119285
• LogD (pH = 7.4): 3.8105736
• Log P: 3.8139713
• Molar Refractivity: 101.0761 cm^3
• Polarizability: 38.058548 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.37
• LOG S: -3.27
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 5