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

• ChemBase ID: 510995
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: c1(c(C(=O)O)cccn1)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)c1ncccc1C(=O)O
• InChI: InChI=1S/C15H20N2O3/c1-2-6-15(11-18)7-4-9-17(10-15)13-12(14(19)20)5-3-8-16-13/h2-3,5,8,18H,1,4,6-7,9-11H2,(H,19,20)
• InChIKey: FPWBPQYJWVBWDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4426377
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.34609225
• LogD (pH = 7.4): -0.48880193
• Log P: 0.38589507
• Molar Refractivity: 77.9319 cm^3
• Polarizability: 29.135006 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: 1.17
• LOG S: -2.21
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5