3-(3-methylbut-2-en-1-yl)-1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylic acid

• ChemBase ID: 732714
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: C1(C(=O)O)(CN(Cc2cn(nc2)CC=C)CCC1)CC=C(C)C
• Canonical SMILES: C=CCn1ncc(c1)CN1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C18H27N3O2/c1-4-9-21-13-16(11-19-21)12-20-10-5-7-18(14-20,17(22)23)8-6-15(2)3/h4,6,11,13H,1,5,7-10,12,14H2,2-3H3,(H,22,23)
• InChIKey: ZLLKRHLLEAXGLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbut-2-en-1-yl)-1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(3-methylbut-2-en-1-yl)-1-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidine-3-carboxylic acid
• Synonyms: 1-[(1-allyl-1H-pyrazol-4-yl)methyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.489501
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34194142
• LogD (pH = 7.4): 0.3375017
• Log P: 0.3441152
• Molar Refractivity: 104.5973 cm^3
• Polarizability: 35.579292 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -6.11
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7