1-[(2-phenylethyl)carbamoyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 726249
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)NCCc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c23-16(24)18(22-12-4-10-20-22)8-13-21(14-9-18)17(25)19-11-7-15-5-2-1-3-6-15/h1-6,10,12H,7-9,11,13-14H2,(H,19,25)(H,23,24)
• InChIKey: RDPPRTINPRIGJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-phenylethyl)carbamoyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2-phenylethyl)carbamoyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-{[(2-phenylethyl)amino]carbonyl}-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7371566
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.509932
• LogD (pH = 7.4): -2.0307214
• Log P: 1.1557567
• Molar Refractivity: 103.7491 cm^3
• Polarizability: 35.459778 Å^3
• Polar Surface Area: 87.46 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: 2.14
• LOG S: -3.52
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5