3-(3-methylbut-2-en-1-yl)-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid

• ChemBase ID: 775974
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: C1(C(=O)O)(CN(c2nc(ncc2)C)CCC1)CC=C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)c1ccnc(n1)C)C(=O)O)C
• InChI: InChI=1S/C16H23N3O2/c1-12(2)5-8-16(15(20)21)7-4-10-19(11-16)14-6-9-17-13(3)18-14/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,20,21)
• InChIKey: XIUGDUFOEISLMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbut-2-en-1-yl)-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(3-methylbut-2-en-1-yl)-1-(2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid
• Synonyms: 3-(3-methyl-2-buten-1-yl)-1-(2-methyl-4-pyrimidinyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1768436
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4432955
• LogD (pH = 7.4): 0.48419777
• Log P: 1.4745605
• Molar Refractivity: 84.0193 cm^3
• Polarizability: 31.242382 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -3.16
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4