2-(2-amino-4-methyl-1,3-thiazol-5-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 337815
• Molecular Formular: C15H25N3O3S
• Molecular Mass: 327.4423
• Monoisotopic Mass: 327.16166268
• SMILES: c1(sc(nc1C)N)CC(=O)N1CC(CO)(CCC1)CCOC
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)Cc1sc(nc1C)N
• InChI: InChI=1S/C15H25N3O3S/c1-11-12(22-14(16)17-11)8-13(20)18-6-3-4-15(9-18,10-19)5-7-21-2/h19H,3-10H2,1-2H3,(H2,16,17)
• InChIKey: ABKDLDHXJFSPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4-methyl-1,3-thiazol-5-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-amino-4-methyl-1,3-thiazol-5-yl)-1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethanone
• Synonyms: [1-[(2-amino-4-methyl-1,3-thiazol-5-yl)acetyl]-3-(2-methoxyethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059203
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.06406986
• LogD (pH = 7.4): -0.00785384
• Log P: -0.0070847534
• Molar Refractivity: 86.8062 cm^3
• Polarizability: 33.113113 Å^3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.11
• LOG S: -2.8
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 6