3-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propanoic acid

• ChemBase ID: 528619
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(CCC(=O)O)CCC1
• Canonical SMILES: OC(=O)CCN1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C15H20N4O2S/c20-14(21)3-6-18-5-1-2-12(8-18)15-16-4-7-19(15)9-13-10-22-11-17-13/h4,7,10-12H,1-3,5-6,8-9H2,(H,20,21)
• InChIKey: DFJDPDWKAMRZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propanoic acid
• IUPAC Traditional name: 3-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propanoic acid
• Synonyms: 3-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3935678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.243719
• LogD (pH = 7.4): -1.6727203
• Log P: -1.6779683
• Molar Refractivity: 84.0053 cm^3
• Polarizability: 32.28554 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.32
• LOG S: -3.88
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6