N-[1-(2-phenylethyl)piperidin-3-yl]-2-(1H-pyrazol-1-yl)acetamide

• ChemBase ID: 685202
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: n1(nccc1)CC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(Cn1cccn1)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C18H24N4O/c23-18(15-22-12-5-10-19-22)20-17-8-4-11-21(14-17)13-9-16-6-2-1-3-7-16/h1-3,5-7,10,12,17H,4,8-9,11,13-15H2,(H,20,23)
• InChIKey: KYMYWUGPFRXVQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-phenylethyl)piperidin-3-yl]-2-(1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-[1-(2-phenylethyl)piperidin-3-yl]-2-(pyrazol-1-yl)acetamide
• Synonyms: N-[1-(2-phenylethyl)-3-piperidinyl]-2-(1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.33407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.99735564
• LogD (pH = 7.4): 0.7679135
• Log P: 1.793166
• Molar Refractivity: 102.3628 cm^3
• Polarizability: 35.23418 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: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -2.94
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6