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

• ChemBase ID: 734248
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: c1(c(nc(s1)CCNC(=O)C1CN(C(=O)CC)CCC1)C)C(=O)O
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)NCCc1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C16H23N3O4S/c1-3-13(20)19-8-4-5-11(9-19)15(21)17-7-6-12-18-10(2)14(24-12)16(22)23/h11H,3-9H2,1-2H3,(H,17,21)(H,22,23)
• InChIKey: GPZALDXJSIYUPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{2-[(1-propanoylpiperidin-3-yl)formamido]ethyl}-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-{2-[(1-propanoylpiperidin-3-yl)formamido]ethyl}-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-(2-{[(1-propionyl-3-piperidinyl)carbonyl]amino}ethyl)-1,3-thiazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0444033
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0472562
• LogD (pH = 7.4): -3.0913806
• Log P: 0.3781888
• Molar Refractivity: 89.3122 cm^3
• Polarizability: 34.29477 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.86
• LOG S: -2.51
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 6