1-[(2-aminopyridin-3-yl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 482497
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: C1(C(=O)O)(CN(Cc2c(nccc2)N)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cccnc1N)C(=O)O
• InChI: InChI=1S/C15H23N3O3/c1-21-9-6-15(14(19)20)5-3-8-18(11-15)10-12-4-2-7-17-13(12)16/h2,4,7H,3,5-6,8-11H2,1H3,(H2,16,17)(H,19,20)
• InChIKey: MYQYOFKFKDBNMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3732743
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8843081
• LogD (pH = 7.4): -1.8384936
• Log P: -1.8340871
• Molar Refractivity: 81.4675 cm^3
• Polarizability: 31.002396 Å^3
• Polar Surface Area: 88.68 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: 0.41
• LOG S: -3.76
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 6