2-{[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase ID: 683363
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: N1(Cc2c(C(=O)O)cccn2)C(CC=C)(CC=C)CCCC1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1Cc1ncccc1C(=O)O
• InChI: InChI=1S/C18H24N2O2/c1-3-9-18(10-4-2)11-5-6-13-20(18)14-16-15(17(21)22)8-7-12-19-16/h3-4,7-8,12H,1-2,5-6,9-11,13-14H2,(H,21,22)
• InChIKey: LXZBHJSVSWTJRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]methyl}pyridine-3-carboxylic acid
• Synonyms: 2-[(2,2-diallylpiperidin-1-yl)methyl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.088248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5782325
• LogD (pH = 7.4): 0.5731372
• Log P: 0.5790061
• Molar Refractivity: 88.715 cm^3
• Polarizability: 34.16811 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -2.62
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 7