3-(2-methoxyethyl)-1-[2-(pyridin-3-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase ID: 757962
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: C1(C(=O)O)(CN(C(=O)Cc2cnccc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C16H22N2O4/c1-22-9-6-16(15(20)21)5-3-8-18(12-16)14(19)10-13-4-2-7-17-11-13/h2,4,7,11H,3,5-6,8-10,12H2,1H3,(H,20,21)
• InChIKey: FVNKHOGTCALKCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-[2-(pyridin-3-yl)acetyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-[2-(pyridin-3-yl)acetyl]piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-(3-pyridinylacetyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.986959
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.93125415
• LogD (pH = 7.4): -2.567866
• Log P: -0.39601
• Molar Refractivity: 80.8341 cm^3
• Polarizability: 31.41181 Å^3
• Polar Surface Area: 79.73 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: 0.15
• LOG S: -1.57
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 6