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

• ChemBase ID: 441573
• Molecular Formular: C14H25NO3
• Molecular Mass: 255.3532
• Monoisotopic Mass: 255.18344367
• SMILES: N1(CC(CC=C(C)C)(CO)CCC1)CCC(=O)O
• Canonical SMILES: OCC1(CCCN(C1)CCC(=O)O)CC=C(C)C
• InChI: InChI=1S/C14H25NO3/c1-12(2)4-7-14(11-16)6-3-8-15(10-14)9-5-13(17)18/h4,16H,3,5-11H2,1-2H3,(H,17,18)
• InChIKey: RQEHSQAVCBXWTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]propanoic acid
• Synonyms: 3-[3-(hydroxymethyl)-3-(3-methyl-2-buten-1-yl)-1-piperidinyl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5976944
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3012991
• LogD (pH = 7.4): -1.2997603
• Log P: -1.2980877
• Molar Refractivity: 72.7601 cm^3
• Polarizability: 28.204388 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.22
• LOG S: -5.03
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6