1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 484530
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C/C(=C/c2ccccc2)/C)CC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C19H23N3O2/c1-16(14-17-6-3-2-4-7-17)15-21-12-8-19(9-13-21,18(23)24)22-11-5-10-20-22/h2-7,10-11,14H,8-9,12-13,15H2,1H3,(H,23,24)/b16-14+
• InChIKey: CPCRSKQZTPDPMG-JQIJEIRASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.39789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.020934273
• LogD (pH = 7.4): -0.029369457
• Log P: -0.019298777
• Molar Refractivity: 105.7501 cm^3
• Polarizability: 36.28474 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -6.35
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5