2-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase ID: 754953
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: N1(Cc2c(C(=O)O)cccn2)C(c2cnccc2)CCCC1
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C17H19N3O2/c21-17(22)14-6-4-9-19-15(14)12-20-10-2-1-7-16(20)13-5-3-8-18-11-13/h3-6,8-9,11,16H,1-2,7,10,12H2,(H,21,22)
• InChIKey: ITLNKHSQDDPVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• Synonyms: 2-[(2-pyridin-3-ylpiperidin-1-yl)methyl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3181217
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8315606
• LogD (pH = 7.4): -1.0958036
• Log P: -0.83293843
• Molar Refractivity: 83.4457 cm^3
• Polarizability: 32.290825 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.79
• LOG S: -1.59
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4