4-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]butanoic acid

• ChemBase ID: 516852
• Molecular Formular: C13H23NO3
• Molecular Mass: 241.32662
• Monoisotopic Mass: 241.1677936
• SMILES: N1(CC(CC=C)(CO)CCC1)CCCC(=O)O
• Canonical SMILES: C=CCC1(CO)CCCN(C1)CCCC(=O)O
• InChI: InChI=1S/C13H23NO3/c1-2-6-13(11-15)7-4-9-14(10-13)8-3-5-12(16)17/h2,15H,1,3-11H2,(H,16,17)
• InChIKey: XJKPMNWZDAXMCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]butanoic acid
• IUPAC Traditional name: 4-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]butanoic acid
• Synonyms: 4-[3-allyl-3-(hydroxymethyl)-1-piperidinyl]butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2515287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6580734
• LogD (pH = 7.4): -1.6399876
• Log P: -1.6395391
• Molar Refractivity: 67.5596 cm^3
• Polarizability: 26.365849 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.36
• LOG S: -4.19
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 7