2-{[cyclopentyl(prop-2-en-1-yl)amino]methyl}pyridine-3-carboxylic acid

• ChemBase ID: 409081
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: c1(c(CN(C2CCCC2)CC=C)nccc1)C(=O)O
• Canonical SMILES: C=CCN(C1CCCC1)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C15H20N2O2/c1-2-10-17(12-6-3-4-7-12)11-14-13(15(18)19)8-5-9-16-14/h2,5,8-9,12H,1,3-4,6-7,10-11H2,(H,18,19)
• InChIKey: BFNWJIRVKGUFJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[cyclopentyl(prop-2-en-1-yl)amino]methyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[cyclopentyl(prop-2-en-1-yl)amino]methyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[allyl(cyclopentyl)amino]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.20752
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20311403
• LogD (pH = 7.4): -0.2627763
• Log P: -0.20372394
• Molar Refractivity: 74.7537 cm^3
• Polarizability: 28.880901 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.31
• LOG S: -1.36
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6