1-[(3-ethenylphenyl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 738236
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(CC1)Cc1cc(C=C)ccc1
• Canonical SMILES: C=Cc1cccc(c1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C21H27N3O2/c1-4-17-6-5-7-18(14-17)15-23-12-9-21(10-13-23,20(25)26)24-11-8-19(22-24)16(2)3/h4-8,11,14,16H,1,9-10,12-13,15H2,2-3H3,(H,25,26)
• InChIKey: IKSZMCBLUAVERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-ethenylphenyl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(3-ethenylphenyl)methyl]-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(3-isopropyl-1H-pyrazol-1-yl)-1-(3-vinylbenzyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5157518
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2363801
• LogD (pH = 7.4): 1.2316517
• Log P: 1.2387371
• Molar Refractivity: 114.6287 cm^3
• Polarizability: 39.884575 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.72
• LOG S: -7.02
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6