1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 729568
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: c1(ncc(s1)CN1CC(C(=O)O)(CC=C)CCC1)N1CCOCC1
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1cnc(s1)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C17H25N3O3S/c1-2-4-17(15(21)22)5-3-6-19(13-17)12-14-11-18-16(24-14)20-7-9-23-10-8-20/h2,11H,1,3-10,12-13H2,(H,21,22)
• InChIKey: CZMZERDYYFRZQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5522747
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.08287301
• LogD (pH = 7.4): -0.08534575
• Log P: -0.08028505
• Molar Refractivity: 94.5446 cm^3
• Polarizability: 36.094536 Å^3
• Polar Surface Area: 65.9 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: 0.65
• LOG S: -4.39
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6