3-(2-methoxyethyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 642976
• Molecular Formular: C14H22N2O3S
• Molecular Mass: 298.40108
• Monoisotopic Mass: 298.13511357
• SMILES: C1(C(=O)O)(CN(Cc2c(ncs2)C)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1scnc1C)C(=O)O
• InChI: InChI=1S/C14H22N2O3S/c1-11-12(20-10-15-11)8-16-6-3-4-14(9-16,13(17)18)5-7-19-2/h10H,3-9H2,1-2H3,(H,17,18)
• InChIKey: ALDLHVPRGSCDOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7438512
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4608883
• LogD (pH = 7.4): -1.4600865
• Log P: -1.4567716
• Molar Refractivity: 78.1945 cm^3
• Polarizability: 30.331232 Å^3
• Polar Surface Area: 62.66 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: 0.69
• LOG S: -4.04
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 6