3-(2-methoxyethyl)-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidine-3-carboxylic acid

• ChemBase ID: 503048
• Molecular Formular: C16H27N3O3
• Molecular Mass: 309.40388
• Monoisotopic Mass: 309.20524174
• SMILES: C1(C(=O)O)(CN(CCCn2c(ncc2)C)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)CCCn1ccnc1C)C(=O)O
• InChI: InChI=1S/C16H27N3O3/c1-14-17-7-11-19(14)10-4-9-18-8-3-5-16(13-18,15(20)21)6-12-22-2/h7,11H,3-6,8-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: HUYDVCPDHDOKBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-[3-(2-methylimidazol-1-yl)propyl]piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3944635
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9518373
• LogD (pH = 7.4): -2.1205137
• Log P: -2.0252893
• Molar Refractivity: 85.2445 cm^3
• Polarizability: 32.946896 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.71
• LOG S: -4.13
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 8