1-[2-(1,3-thiazol-2-yloxy)hex-5-en-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 394560
• Molecular Formular: C15H22N2O3S
• Molecular Mass: 310.41178
• Monoisotopic Mass: 310.13511357
• SMILES: c1(nccs1)OC(CN1CCC(C(=O)O)CC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccs1)CN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C15H22N2O3S/c1-2-3-4-13(20-15-16-7-10-21-15)11-17-8-5-12(6-9-17)14(18)19/h2,7,10,12-13H,1,3-6,8-9,11H2,(H,18,19)
• InChIKey: RDTLJBRVCIPWCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1,3-thiazol-2-yloxy)hex-5-en-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(1,3-thiazol-2-yloxy)hex-5-en-1-yl]piperidine-4-carboxylic acid
• Synonyms: 1-[2-(1,3-thiazol-2-yloxy)hex-5-en-1-yl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9664397
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.039311796
• LogD (pH = 7.4): 0.032944888
• Log P: 0.04592073
• Molar Refractivity: 81.7928 cm^3
• Polarizability: 31.996826 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.23
• LOG S: -6.29
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 8