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

• ChemBase ID: 590162
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: N1(c2c(C#N)cccn2)CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)c1ncccc1C#N)C(=O)O
• InChI: InChI=1S/C15H19N3O3/c1-21-9-6-15(14(19)20)5-3-8-18(11-15)13-12(10-16)4-2-7-17-13/h2,4,7H,3,5-6,8-9,11H2,1H3,(H,19,20)
• InChIKey: BJZLDHHLHNEPBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyanopyridin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-cyanopyridin-2-yl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-(3-cyano-2-pyridinyl)-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5270114
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8583453
• LogD (pH = 7.4): -1.7407342
• Log P: 1.1451992
• Molar Refractivity: 78.3746 cm^3
• Polarizability: 29.493235 Å^3
• Polar Surface Area: 86.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.95
• LOG S: -1.99
• Polar Surface Area: 86.45 Å^2
• Rotatable Bonds: 5