2-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}pyridine-3-carboxylic acid

• ChemBase ID: 617056
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: c1(c(CN2CCC3(C=Cc4c3cccc4)CC2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1CN1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C20H20N2O2/c23-19(24)16-5-3-11-21-18(16)14-22-12-9-20(10-13-22)8-7-15-4-1-2-6-17(15)20/h1-8,11H,9-10,12-14H2,(H,23,24)
• InChIKey: BBHQOHFJPAQNND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}pyridine-3-carboxylic acid
• Synonyms: 2-(1'H-spiro[indene-1,4'-piperidin]-1'-ylmethyl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6245315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.052088913
• LogD (pH = 7.4): -0.022048693
• Log P: 0.052908525
• Molar Refractivity: 94.7941 cm^3
• Polarizability: 35.9802 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.74
• LOG S: -2.17
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3