1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 366208
• Molecular Formular: C15H21N3O3S
• Molecular Mass: 323.41054
• Monoisotopic Mass: 323.13036255
• SMILES: C1(C(=O)O)(CN(C(=O)CCc2nc(sc2)N)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)CCc1csc(n1)N)C(=O)O
• InChI: InChI=1S/C15H21N3O3S/c1-2-6-15(13(20)21)7-3-8-18(10-15)12(19)5-4-11-9-22-14(16)17-11/h2,9H,1,3-8,10H2,(H2,16,17)(H,20,21)
• InChIKey: DVDRASOVYLLOAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8969145
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3110979
• LogD (pH = 7.4): -1.2824544
• Log P: 0.5173363
• Molar Refractivity: 84.5155 cm^3
• Polarizability: 32.162014 Å^3
• Polar Surface Area: 96.52 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: 1.42
• LOG S: -2.77
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 6