1-(3-carbamoylpyridin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 708649
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: c1(N2CC(C(=O)O)(CCC2)CCOC)c(C(=O)N)cccn1
• Canonical SMILES: COCCC1(CCCN(C1)c1ncccc1C(=O)N)C(=O)O
• InChI: InChI=1S/C15H21N3O4/c1-22-9-6-15(14(20)21)5-3-8-18(10-15)13-11(12(16)19)4-2-7-17-13/h2,4,7H,3,5-6,8-10H2,1H3,(H2,16,19)(H,20,21)
• InChIKey: KRMHLQUCQSXODW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-carbamoylpyridin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-carbamoylpyridin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-[3-(aminocarbonyl)-2-pyridinyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9141262
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.85337764
• LogD (pH = 7.4): -2.380449
• Log P: -0.5882873
• Molar Refractivity: 81.7314 cm^3
• Polarizability: 30.53739 Å^3
• Polar Surface Area: 105.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.06
• LOG S: -2.7
• Polar Surface Area: 105.75 Å^2
• Rotatable Bonds: 6