4-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase ID: 747302
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N1(c2cc(C(=O)O)ncc2)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ccnc(c1)C(=O)O)CC=C(C)C
• InChI: InChI=1S/C17H24N2O3/c1-13(2)4-7-17(12-20)6-3-9-19(11-17)14-5-8-18-15(10-14)16(21)22/h4-5,8,10,20H,3,6-7,9,11-12H2,1-2H3,(H,21,22)
• InChIKey: OBOANPIOWBABFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]pyridine-2-carboxylic acid
• Synonyms: 4-[3-(hydroxymethyl)-3-(3-methyl-2-buten-1-yl)-1-piperidinyl]-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1916203
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7548177
• LogD (pH = 7.4): 0.738573
• Log P: 0.7542645
• Molar Refractivity: 87.2019 cm^3
• Polarizability: 32.81008 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: 2.22
• LOG S: -3.32
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5