3-(cyclopropylmethyl)-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 628597
• Molecular Formular: C13H18N2O2S
• Molecular Mass: 266.35922
• Monoisotopic Mass: 266.10889883
• SMILES: C1(C(=O)O)(CN(c2nccs2)CCC1)CC1CC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1nccs1)CC1CC1
• InChI: InChI=1S/C13H18N2O2S/c16-11(17)13(8-10-2-3-10)4-1-6-15(9-13)12-14-5-7-18-12/h5,7,10H,1-4,6,8-9H2,(H,16,17)
• InChIKey: GKJRTDOUCXKMKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylmethyl)-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(cyclopropylmethyl)-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid
• Synonyms: 3-(cyclopropylmethyl)-1-(1,3-thiazol-2-yl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.6698575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9687215
• LogD (pH = 7.4): 0.20018154
• Log P: 2.737472
• Molar Refractivity: 69.8456 cm^3
• Polarizability: 26.758892 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.78
• LOG S: -2.27
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4