3-(2-methoxyethyl)-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase ID: 530211
• Molecular Formular: C15H23N3O4
• Molecular Mass: 309.36082
• Monoisotopic Mass: 309.16885623
• SMILES: C1(C(=O)O)(CN(C(=O)CCn2nccc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)CCn1cccn1)C(=O)O
• InChI: InChI=1S/C15H23N3O4/c1-22-11-6-15(14(20)21)5-2-8-17(12-15)13(19)4-10-18-9-3-7-16-18/h3,7,9H,2,4-6,8,10-12H2,1H3,(H,20,21)
• InChIKey: YXCMKPWMBKZCRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-[3-(pyrazol-1-yl)propanoyl]piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-[3-(1H-pyrazol-1-yl)propanoyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.067228
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2588137
• LogD (pH = 7.4): -2.9305704
• Log P: 0.19256039
• Molar Refractivity: 91.3708 cm^3
• Polarizability: 30.999397 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.19
• LOG S: -2.93
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 7