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

• ChemBase ID: 629101
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c1(C(=O)N2C(CCc3cc(O)ccc3)CCCC2)c(nc(s1)N)C
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1C(=O)c1sc(nc1C)N
• InChI: InChI=1S/C18H23N3O2S/c1-12-16(24-18(19)20-12)17(23)21-10-3-2-6-14(21)9-8-13-5-4-7-15(22)11-13/h4-5,7,11,14,22H,2-3,6,8-10H2,1H3,(H2,19,20)
• InChIKey: DJHYKTGCDWXSJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.465649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1110582
• LogD (pH = 7.4): 3.1097102
• Log P: 3.1134355
• Molar Refractivity: 96.4492 cm^3
• Polarizability: 36.221954 Å^3
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.83
• LOG S: -2.7
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4