2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid

• ChemBase ID: 781031
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: c1(c(C(=O)O)cccn1)N1CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncccc1C(=O)O)CC=C(C)C
• InChI: InChI=1S/C17H24N2O3/c1-13(2)6-8-17(12-20)7-4-10-19(11-17)15-14(16(21)22)5-3-9-18-15/h3,5-6,9,20H,4,7-8,10-12H2,1-2H3,(H,21,22)
• InChIKey: MQKCPIZOOCTBNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• Synonyms: 2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4426377
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9760885
• LogD (pH = 7.4): 0.14119433
• Log P: 1.0158913
• Molar Refractivity: 87.8874 cm^3
• Polarizability: 32.80952 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.25
• LOG S: -3.34
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5