2-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}pyridine-3-carboxylic acid

• ChemBase ID: 786772
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(c(CN(Cc2ncccc2)CC2OCCC2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H21N3O3/c22-18(23)16-7-3-9-20-17(16)13-21(12-15-6-4-10-24-15)11-14-5-1-2-8-19-14/h1-3,5,7-9,15H,4,6,10-13H2,(H,22,23)
• InChIKey: BCJIDQCVOFLGBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.299787
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7450198
• LogD (pH = 7.4): -1.8273525
• Log P: -0.6480706
• Molar Refractivity: 89.366 cm^3
• Polarizability: 34.83417 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.24
• LOG S: -1.34
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 7