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

• ChemBase ID: 615302
• Molecular Formular: C14H23N3O3S
• Molecular Mass: 313.41572
• Monoisotopic Mass: 313.14601261
• SMILES: C1(C(=O)O)(CN(Cc2nc(sc2)NC)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1csc(n1)NC)C(=O)O
• InChI: InChI=1S/C14H23N3O3S/c1-15-13-16-11(9-21-13)8-17-6-3-4-14(10-17,12(18)19)5-7-20-2/h9H,3-8,10H2,1-2H3,(H,15,16)(H,18,19)
• InChIKey: HXQSAEXDNORSFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6285076
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4569371
• LogD (pH = 7.4): -1.5229188
• Log P: -1.4557885
• Molar Refractivity: 82.9638 cm^3
• Polarizability: 31.561842 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.37
• LOG S: -3.87
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 7