N-(2-phenylethyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 446514
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: N1(C(=O)NCCc2ccccc2)C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)NCCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c24-19(20-13-10-17-7-2-1-3-8-17)23-15-5-4-9-18(23)11-16-22-14-6-12-21-22/h1-3,6-8,12,14,18H,4-5,9-11,13,15-16H2,(H,20,24)
• InChIKey: UEUCEDPFDSGSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-phenylethyl)-2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-(2-phenylethyl)-2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.372575
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.519866
• LogD (pH = 7.4): 2.5200007
• Log P: 2.5200026
• Molar Refractivity: 106.8703 cm^3
• Polarizability: 36.76083 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.19
• LOG S: -4.3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6