4-methyl-2-{2-[3-(1-methylpiperidin-3-yl)propanamido]ethyl}-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 853554
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: c1(c(nc(s1)CCNC(=O)CCC1CN(CCC1)C)C)C(=O)O
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C16H25N3O3S/c1-11-15(16(21)22)23-14(18-11)7-8-17-13(20)6-5-12-4-3-9-19(2)10-12/h12H,3-10H2,1-2H3,(H,17,20)(H,21,22)
• InChIKey: VABWFIJQNNYSTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{2-[3-(1-methylpiperidin-3-yl)propanamido]ethyl}-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-{2-[3-(1-methylpiperidin-3-yl)propanamido]ethyl}-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-(2-{[3-(1-methyl-3-piperidinyl)propanoyl]amino}ethyl)-1,3-thiazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0443828
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7260345
• LogD (pH = 7.4): -1.7320223
• Log P: -1.7253735
• Molar Refractivity: 89.6672 cm^3
• Polarizability: 34.536293 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.51
• LOG S: -2.96
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 7